On Wed, March 28, 2012 00:53, gmx-users-requ...@gromacs.org wrote: > Send gmx-users mailing list submissions to > gmx-users@gromacs.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://lists.gromacs.org/mailman/listinfo/gmx-users > or, via email, send a message with subject or body 'help' to > gmx-users-requ...@gromacs.org > > You can reach the person managing the list at > gmx-users-ow...@gromacs.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of gmx-users digest..." > > > Today's Topics: > > 1. Re: WHAM question (lloyd riggs) > 2. Re: WHAM2 (lloyd riggs) > 3. Re: amber99sb_virtual site lipids dopc MCH3_N constraint > types (Mark Abraham) > 4. Re: dssp error (Mark Abraham) > 5. Re: Vi plugin for Gromacs files (Szil?rd P?ll) > 6. Re: Re: How to add dihedral information from the GAFF > topology (bipin singh) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 27 Mar 2012 16:45:55 +0200 > From: "lloyd riggs" <lloyd.ri...@gmx.ch> > Subject: [gmx-users] Re: WHAM question > To: jalem...@vt.edu, Discussion list for GROMACS users > <gmx-users@gromacs.org> > Message-ID: <20120327144555.30...@gmx.net> > Content-Type: text/plain; charset="utf-8" > > Quick question to anyone, > > can you extract energies and forces with g_traj and g_energy and feed them > to WHAM for molecule by molecule or atom by atom PMF determination. If > so, how do I get WHAM to read the extracted enrgies as they are written > out. I did read something about a .pdo file if you have wierdness, that > it could be used from the past? > > Explanation: WHAM works fine for my system, and gives nice curves and > expected values, however when I try and do this for say a particular amino > acid by hand the values expected vary. I most likely am just screwing the > sums (ive been using every term including rest) or theres a difference > between WHAM and my means of doing the free energy change? I want to stay > uniform. > > Any help or suggestions appriciated > > Sincerely > > Stephan Watkins > > > -- > NEU: FreePhone 3-fach-Flat mit kostenlosem Smartphone! > Jetzt informieren: http://mobile.1und1.de/?ac=OM.PW.PW003K20328T7073a > > > ------------------------------ > > Message: 2 > Date: Tue, 27 Mar 2012 16:56:25 +0200 > From: "lloyd riggs" <lloyd.ri...@gmx.ch> > Subject: [gmx-users] Re: WHAM2 > To: jalem...@vt.edu, Discussion list for GROMACS users > <gmx-users@gromacs.org> > Message-ID: <20120327145625.83...@gmx.net> > Content-Type: text/plain; charset="utf-8" > > > Another WHAM question, > > If I use the pullx (position) Vs the pullf(force) i get differ4ent graphs > but the same overall delG (or PMF). > > in the positional one it is a juttery line then at the break point (when > the protein finally lets go enough) it jumps up to almost its maximum. > When I use the Force, its a nice smooth graph as from the tutorials? I > could in reference to the last e-mail use a positional pullx for each > amino acid, but then this gives a table (which is all I really need) but > still varies (1-2 kCal/mol for some adding up in the end to alot say 10-15 > kCal/mol or >10% STDDEV) > > Stephan > -- > NEU: FreePhone 3-fach-Flat mit kostenlosem Smartphone! > Jetzt informieren: http://mobile.1und1.de/?ac=OM.PW.PW003K20328T7073a > > > ------------------------------ >
There is no constraints for the virtual site (CH3)3-N bond in amber ffbonded.itp in gromacs . And it is important in capped proteins and lipids virtual site. Song > Message: 3 > Date: Wed, 28 Mar 2012 03:20:36 +1100 > From: Mark Abraham <mark.abra...@anu.edu.au> > Subject: Re: [gmx-users] amber99sb_virtual site lipids dopc MCH3_N > constraint types > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: <4f71e8d4.9090...@anu.edu.au> > Content-Type: text/plain; charset=UTF-8; format=flowed > > On 27/03/2012 11:54 PM, Song Ke wrote: >> Dear All, >> >> I have a question about create and simulate dopc lipid virtual sites. I >> noticed in ffbonded.itp >> >> [ constrainttypes ] >> ; this section is implemented manually from bond& angle values >> >> ; constraints for rigid CH3 groups >> MCH3 CT 2 0.166426 >> MCH3 S 2 0.193875 >> MCH3 MCH3 2 0.092163 >> ; constraints for rigid NH3 groups >> MNH3 CT 2 0.158254 >> MNH3 MNH3 2 0.080229 >> >> ; angle-derived constraints for OH and SH groups in proteins >> ; The constraint A-C is calculated from the angle A-B-C and bonds A-B, >> B-C. >> C HO 2 0.195074 >> CA HO 2 0.195074 >> CT HO 2 0.194132 >> CT HS 2 0.235935 >> >> >> However, there is no MCH3 N constraint types, how can I get this value? >> >> Meanwhile, Is there a website or scripts to generate the dopc virtual >> sites bonded itp instead of do it manually? > > What's unsatisfactory about pdb2gmx -vsite? > > Mark > > > ------------------------------ > > Message: 4 > Date: Wed, 28 Mar 2012 03:21:48 +1100 > From: Mark Abraham <mark.abra...@anu.edu.au> > Subject: Re: [gmx-users] dssp error > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: <4f71e91c.2050...@anu.edu.au> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > On 27/03/2012 8:50 PM, Albert wrote: >> hello: >> I am trying to run do_dssp by command: >> >> do_dssp -s md.tpr -f md.trr -b 400 -e 500 -o fws_ss.xpm >> >> but it said: >> >> Select a group: 1 >> Selected 1: 'Protein' >> There are 35 residues in your selected group >> trn version: GMX_trn_file (single precision) >> Reading frame 400 time 400.000 >> Back Off! I just backed up ddbXn2WY to ./#ddbXn2WY.1# >> >> ------------------------------------------------------- >> Program do_dssp, VERSION 4.5.5 >> Source code file: do_dssp.c, line: 572 >> >> Fatal error: >> Failed to execute command: /usr/local/bin/dssp -na ddbXn2WY ddeWknkk > >> /dev/null 2> /dev/null >> For more information and tips for troubleshooting, please check the >> GROMACS >> website at http://www.gromacs.org/Documentation/Errors >> ------------------------------------------------------- > > Sounds like you haven't followed the instructions in do_dssp -h > carefully enough. > > Mark > > > ------------------------------ > > Message: 5 > Date: Tue, 27 Mar 2012 21:43:00 +0200 > From: Szil?rd P?ll <szilard.p...@cbr.su.se> > Subject: Re: [gmx-users] Vi plugin for Gromacs files > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: > <CANnYEw5z0O=ity-lbiksxqqvwjc6cd3nd+up0gflqq0xyel...@mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Hi Hubert, > >> With a coworker, we recently developed a plugin Vi to manipulate easily >> Gromacs files. >> It enables syntax highlighting for Gromacs files. For the moment, it >> works >> with mdp, gro, top/itp and ndx files. >> It contains also macros to comment/uncomment easily selections of a >> file. > > That's pretty cool, thanks for sharing it! > >> Further informations and download can be found in this GitHub >> repository: >> https://github.com/HubLot/vim-gromacs >> Any feedback will be appreciated. > > I'll get back with feedback when I'll have used it a bit. > >> I hope this is the right place to post it. > > Yes, it is, but I'll forward your mail to the devel list just in case > if some devs have missed it. > > We should also consider putting a link on the Gromacs page to your github > page! > > Cheers, > -- > Szilárd > > >> Best Regards, >> >> -- >> Hubert SANTUZ >> DSIMB Team >> UMR-S 665, INSERM-Paris Diderot, INTS >> 6 rue Alexandre Cabanel 75015 Paris, France >> phone : +33 1 44 49 31 53 >> >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> Please don't post (un)subscribe requests to the list. Use the www >> interface >> or send it to gmx-users-requ...@gromacs.org. >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > ------------------------------ > > Message: 6 > Date: Wed, 28 Mar 2012 04:22:58 +0530 > From: bipin singh <bipinel...@gmail.com> > Subject: Re: [gmx-users] Re: How to add dihedral information from the > GAFF topology > To: jalem...@vt.edu, Discussion list for GROMACS users > <gmx-users@gromacs.org> > Message-ID: > <CAKb2Z-FPadFSQ5U1T4=giPmY7RmSw-=005bmdudwaipofu1...@mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Thanks for your suggestions. > > Now I am getting the following error during grompp > > Warning: atom name 1 in topol.top and box_prot_oct_sol.gro does not > match (C1 - N) > Warning: atom name 5 in topol.top and box_prot_oct_sol.gro does not > match (C2 - CA) > Warning: atom name 6 in topol.top and box_prot_oct_sol.gro does not > match (H4 - HA) > Warning: atom name 7 in topol.top and box_prot_oct_sol.gro does not > match (H5 - CB) > Warning: atom name 8 in topol.top and box_prot_oct_sol.gro does not > match (C3 - HB1) > Warning: atom name 9 in topol.top and box_prot_oct_sol.gro does not > match (H6 - HB2) > Warning: atom name 10 in topol.top and box_prot_oct_sol.gro does not > match (H7 - OG) > Warning: atom name 11 in topol.top and box_prot_oct_sol.gro does not > match (C4 - HG) > Warning: atom name 12 in topol.top and box_prot_oct_sol.gro does not > match (H8 - C) > Warning: atom name 13 in topol.top and box_prot_oct_sol.gro does not > match (H9 - O) > Warning: atom name 14 in topol.top and box_prot_oct_sol.gro does not > match (C5 - N) > Warning: atom name 15 in topol.top and box_prot_oct_sol.gro does not > match (H10 - H) > Warning: atom name 16 in topol.top and box_prot_oct_sol.gro does not > match (H11 - CA) > Warning: atom name 17 in topol.top and box_prot_oct_sol.gro does not > match (C6 - HA) > Warning: atom name 18 in topol.top and box_prot_oct_sol.gro does not > match (H12 - CB) > Warning: atom name 19 in topol.top and box_prot_oct_sol.gro does not > match (H13 - HB1) > Warning: atom name 20 in topol.top and box_prot_oct_sol.gro does not > match (C7 - HB2) > Warning: atom name 21 in topol.top and box_prot_oct_sol.gro does not > match (H14 - CG) > Warning: atom name 22 in topol.top and box_prot_oct_sol.gro does not > match (H15 - HG) > Warning: atom name 23 in topol.top and box_prot_oct_sol.gro does not > match (C8 - CD1) > (more than 20 non-matching atom names) > > WARNING 1 [file topol.top, line 55]: > 28782 non-matching atom names > atom names from topol.top will be used > atom names from box_prot_oct_sol.gro will be ignored > > The order of atoms in coordinate file and order of [molecules] > directive are same. > I have checked on the gromacs forum and also the documentation but not > able to rectify the problem. > > > > This is how I included the octane topology in .top file > ######################################### > ; Include forcefield parameters > #include "amber99sb-ildn.ff/forcefield.itp" > #include "oct.itp" > > ; Include chain topologies > #include "topol_Protein_chain_A.itp" > #include "topol_Ion_chain_A2.itp" > > ; Include water topology > #include "amber99sb-ildn.ff/tip3p.itp" > > #ifdef POSRES_WATER > ; Position restraint for each water oxygen > [ position_restraints ] > ; i funct fcx fcy fcz > 1 1 1000 1000 1000 > #endif > > ; Include topology for ions > #include "amber99sb-ildn.ff/ions.itp" > > [ system ] > ; Name > Protein in water > > [ molecules ] > ; Compound #mols > Protein_chain_A 1 > Ion_chain_A2 1 > SOL 565 > 1-octanol 1 > SOL 8422 > #################################### > > Please provide suggestions. > > On Tue, Mar 27, 2012 at 17:59, Justin A. Lemkul <jalem...@vt.edu> wrote: >> >> >> bipin singh wrote: >>> >>> Thanks for your inputs. >>> I have followed your suggestion and included the .itp for the octane >>> molecule (containing atomtype definition for new atoms) in the >>> topology file(.top) of the whole system (prot+oct+water). but during >>> grompp it produce error and results in termination due to non matching >>> numbers (27 atoms of octane molecule) between coordinate file and >>> topology file. >>> >>> >>> >>> WARNING 1 [file 111-87-5.top, line 15]: >>> Overriding atomtype h1 >>> >>> >>> WARNING 2 [file 111-87-5.top, line 17]: >>> Overriding atomtype c3 >>> >>> >>> WARNING 3 [file 111-87-5.top, line 19]: >>> Overriding atomtype ho >>> >> >> It appears that you have somehow duplicated atom types and they are >> overriding each other. >> >> >>> Generated 4656 of the 4656 non-bonded parameter combinations >>> Generating 1-4 interactions: fudge = 0.5 >>> Generated 4656 of the 4656 1-4 parameter combinations >>> Excluding 3 bonded neighbours molecule type '1-octanol' >>> Excluding 3 bonded neighbours molecule type 'Protein_chain_A' >>> Excluding 3 bonded neighbours molecule type 'Ion_chain_A2' >>> Excluding 3 bonded neighbours molecule type '1-octanol' >>> Excluding 2 bonded neighbours molecule type 'SOL' >>> Excluding 2 bonded neighbours molecule type 'SOL' >>> >>> NOTE 1 [file topol.top, line 55]: >>> System has non-zero total charge: -9.999989e-01 >>> >>> Program grompp, VERSION 4.5.3 >>> Source code file: grompp.c, line: 523 >>> >>> Fatal error: >>> number of coordinates in coordinate file (box_oct_sol.gro, 54297) >>> does not match topology (topol.top, 54324) >>> For more information and tips for troubleshooting, please check the >>> GROMACS >>> website at http://www.gromacs.org/Documentation/Errors >>> >>> >> >> Did you follow the link? Surely you would have found: >> >> http://www.gromacs.org/Documentation/Errors#Number_of_coordinates_in_coordinate_file_does_not_match_topology >> >> -Justin >> >> >>> ######################################################################3 >>> this is how I included the itp for the octane molecule in .top file >>> >>> ; Include forcefield parameters >>> #include "amber99sb-ildn.ff/forcefield.itp" >>> #include "octane.itp" >>> >>> ; Include chain topologies >>> #include "topol_Protein_chain_A.itp" >>> #include "topol_Ion_chain_A2.itp" >>> >>> ; Include water topology >>> #include "amber99sb-ildn.ff/tip3p.itp" >>> >>> #ifdef POSRES_WATER >>> ; Position restraint for each water oxygen >>> [ position_restraints ] >>> ; i funct fcx fcy fcz >>> 1 1 1000 1000 1000 >>> #endif >>> >>> ; Include topology for ions >>> #include "amber99sb-ildn.ff/ions.itp" >>> >>> [ system ] >>> ; Name >>> Protein in water >>> >>> [ molecules ] >>> ; Compound #mols >>> Protein_chain_A 1 >>> Ion_chain_A2 1 >>> 1-octanol 1 >>> SOL 565 >>> SOL 8495 >>> ######################################################################### >>> >>> ------------------------------------------------------- >>> >>> Please provide your comments. >>> >>> On Tue, Mar 27, 2012 at 03:20, Justin A. Lemkul <jalem...@vt.edu> >>> wrote: >>>> >>>> >>>> bipin singh wrote: >>>>> >>>>> Thanks for your reply. >>>>> >>>>> Yes, you are right that these topologies are self supporting and >>>>> there >>>>> is no need to to call any other information. I followed your >>>>> suggestions and able to generate a biphasic system of water/octane >>>>> containing a protein molecule. But, when I tried grompp on this >>>>> biphasic system (containing octane+water+protein), it results in >>>>> error >>>>> even if I include the topologies in forcefield.itp file. >>>>> >>>>> The error was >>>>> >>>>> Fatal error: >>>>> Atomtype hc not found >>>>> For more information and tips for troubleshooting, please check the >>>>> GROMACS >>>>> website at http://www.gromacs.org/Documentation/Errors >>>>> >>>> If you introduce a new atomtype in your topology somewhere (presumably >>>> in >>>> one of the GAFF topologies), then you have to declare them in an >>>> [atomtypes] >>>> directive in the appropriate place in the .top file. These types are >>>> case >>>> sensitive as well. For dealing with GAFF-type topologies, assuming >>>> you >>>> can >>>> #include them within whatever AMBER force field you've chosen (up to >>>> you >>>> to >>>> prove), you can do something like: >>>> >>>> #include "amberXX.ff/forcefield.itp" >>>> >>>> #include "ligand.itp" >>>> >>>> [ moleculetype ] >>>> ;name nrexcl >>>> Protein 3 >>>> >>>> (etc) >>>> >>>> The inclusion of the ligand topology (at this specific location) will >>>> add >>>> the new [atomtypes] at the appropriate level of precedence, before any >>>> [moleculetypes] are declared. >>>> >>>> >>>> -Justin >>>> >>>>> On Mon, Mar 26, 2012 at 18:46, Justin A. Lemkul <jalem...@vt.edu> >>>>> wrote: >>>>>> >>>>>> >>>>>> bipin singh wrote: >>>>>>> >>>>>>> Thanks for your reply. >>>>>>> But as far as I understood, in order to use these GAFF topology >>>>>>> (for >>>>>>> e.g. to perform simulation using these topologies) with Gromacs we >>>>>>> have to incorporate the information from these topologies to the >>>>>>> existing Amber forcefields in Gromacs or Is there anyway >>>>>>> (Possibility >>>>>>> of using Standalone GAFF parameters in Gromacs) to do it without >>>>>>> performing this task. >>>>>>> >>>>>> As David said, the topologies stand on their own. You do not need >>>>>> to >>>>>> call >>>>>> any further information from anywhere. The .top that you downloaded >>>>>> begins >>>>>> with a [defaults] directive, declares atom types, and proceeds >>>>>> through >>>>>> the >>>>>> rest of the topology with explicit parameters. >>>>>> >>>>>> >>>>>>> As you said these topologies are self supporting and we do not need >>>>>>> to >>>>>>> change ffbonded.itp, but during grompp I got the following error, >>>>>>> may >>>>>>> be because I have not added the dihedral information. >>>>>>> >>>>>>> ERROR [file oct.top]: >>>>>>> No default Proper Dih. types >>>>>>> >>>>>>> Please provide your suggestions. >>>>>>> >>>>>> I certainly don't see how this could have happened. All the >>>>>> dihedral >>>>>> parameters are listed explicitly. The fatal error should have >>>>>> printed >>>>>> a >>>>>> line number in the .top that is problematic, so start by >>>>>> investigating >>>>>> there. If you have modified the topology in any way, then undo the >>>>>> changes >>>>>> and try again. >>>>>> >>>>>> I did not have any trouble using this .top in an unmodified form, so >>>>>> I >>>>>> suspect you've altered it in some way that has broken it. >>>>>> >>>>>> -Justin >>>>>> >>>>>> >>>>>>> On Mon, Mar 26, 2012 at 17:29, David van der Spoel >>>>>>> <sp...@xray.bmc.uu.se> >>>>>>> wrote: >>>>>>>> >>>>>>>> On 2012-03-26 13:55, bipin singh wrote: >>>>>>>>> >>>>>>>>> Hello all, >>>>>>>>> >>>>>>>>> I am using the GAFF topology provided for octan-1-ol at Gromacs >>>>>>>>> liquid >>>>>>>>> database >>>>>>>>> (http://virtualchemistry.org/molecules/111-87-5/index.php). >>>>>>>>> I >>>>>>>>> have incorporated all the parameters >>>>>>>>> for atoms, bonds and non-bonded interaction type in the >>>>>>>>> forcefield >>>>>>>>> (Amber99sb-ildn in Gromacs) from GAFF topology (111-87-5.top), >>>>>>>>> but >>>>>>>>> I >>>>>>>>> am not sure how to add the dihedraltypes information in >>>>>>>>> ffbonded.itp >>>>>>>>> from the GAFF topology as to add this information I need the >>>>>>>>> phase >>>>>>>>> and >>>>>>>>> kd for each dihedral. Is this information is available in the >>>>>>>>> GAFF >>>>>>>>> topology provided in the Gromacs database ? >>>>>>>>> >>>>>>>>> >>>>>>>> This topology is self supporting and you do not need anything else >>>>>>>> in >>>>>>>> ffbonded.itp. >>>>>>>> >>>>>>>> You should be careful merging such parameters with an existing >>>>>>>> force >>>>>>>> field, >>>>>>>> because strictly speaking these are different force fields. >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>> -- >>>>>>>> David van der Spoel, Ph.D., Professor of Biology >>>>>>>> Dept. of Cell & Molec. Biol., Uppsala University. >>>>>>>> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. >>>>>>>> sp...@xray.bmc.uu.se http://folding.bmc.uu.se >>>>>>>> -- >>>>>>>> gmx-users mailing list gmx-users@gromacs.org >>>>>>>> http://lists.gromacs.org/mailman/listinfo/gmx-users >>>>>>>> Please search the archive at >>>>>>>> http://www.gromacs.org/Support/Mailing_Lists/Search before >>>>>>>> posting! >>>>>>>> Please don't post (un)subscribe requests to the list. Use the www >>>>>>>> interface >>>>>>>> or send it to gmx-users-requ...@gromacs.org. >>>>>>>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>>>>>> >>>>>>> >>>>>>> >>>>>>> >>>>>> -- >>>>>> ======================================== >>>>>> >>>>>> Justin A. Lemkul >>>>>> Ph.D. Candidate >>>>>> ICTAS Doctoral Scholar >>>>>> MILES-IGERT Trainee >>>>>> Department of Biochemistry >>>>>> Virginia Tech >>>>>> Blacksburg, VA >>>>>> jalemkul[at]vt.edu | (540) 231-9080 >>>>>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin >>>>>> >>>>>> ======================================== >>>>>> >>>>>> -- >>>>>> gmx-users mailing list gmx-users@gromacs.org >>>>>> http://lists.gromacs.org/mailman/listinfo/gmx-users >>>>>> Please search the archive at >>>>>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >>>>>> Please don't post (un)subscribe requests to the list. Use the www >>>>>> interface >>>>>> or send it to gmx-users-requ...@gromacs.org. >>>>>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>>>> >>>>> >>>>> >>>>> >>>> -- >>>> ======================================== >>>> >>>> Justin A. Lemkul >>>> Ph.D. Candidate >>>> ICTAS Doctoral Scholar >>>> MILES-IGERT Trainee >>>> Department of Biochemistry >>>> Virginia Tech >>>> Blacksburg, VA >>>> jalemkul[at]vt.edu | (540) 231-9080 >>>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin >>>> >>>> ======================================== >>>> -- >>>> gmx-users mailing list gmx-users@gromacs.org >>>> http://lists.gromacs.org/mailman/listinfo/gmx-users >>>> Please search the archive at >>>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >>>> Please don't post (un)subscribe requests to the list. Use the www >>>> interface >>>> or send it to gmx-users-requ...@gromacs.org. >>>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>> >>> >>> >>> >> >> -- >> ======================================== >> >> Justin A. Lemkul >> Ph.D. Candidate >> ICTAS Doctoral Scholar >> MILES-IGERT Trainee >> Department of Biochemistry >> Virginia Tech >> Blacksburg, VA >> jalemkul[at]vt.edu | (540) 231-9080 >> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin >> >> ======================================== >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> Please don't post (un)subscribe requests to the list. Use the www >> interface >> or send it to gmx-users-requ...@gromacs.org. >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > -- > ----------------------- > Regards, > Bipin Singh > > > ------------------------------ > > -- > gmx-users mailing list > gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > End of gmx-users Digest, Vol 95, Issue 175 > ****************************************** > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
