Hi Justin, Thanks for the explanation of the difference between EM & equilibration. Since in my model, I: (i) only have the graphene sheet and ammonia molecules spaced reasonably far apart from each other (1332 NH3 molecules in a 38x38x38 box) and from the graphene sheet (distance between the closest ammonia molecule and the graphene sheet is greater than the molecular diameter of ammonia - maybe this is too close and could be causing my problem?); (ii) freeze the graphene sheet; I am thinking equilibration is not required in my model. Please let me know if you think I still need to perform equilibration.
Yes, the EM did converge satisfactorily. Here is the output from EM: Steepest Descents converged to Fmax < 250 in 61 steps Potential Energy = 4.6094102e+04 Maximum force = 2.4543298e+02 on atom 1 Norm of force = 7.5803179e+03 Is this a reasonable value for FMax? Thanks again for your help. Darrell >Date: Thu, 16 Jul 2009 07:15:12 -0400 >From: "Justin A. Lemkul" <jalem...@vt.edu> >Subject: Re: [gmx-users] Segmentation Fault (Address not mapped) >To: Discussion list for GROMACS users <gmx-users@gromacs.org> >Message-ID: <4a5f0bc0.4020...@vt.edu> >Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > > >darre...@ece.ubc.ca wrote: >> Hi Mark, >> I do not do any equilibration, I only do energy minimization as in the >> "GROMACS Tutorial for Solvation Study of Spider Toxin Peptide". Please >> let me know if I need to do equilibration and what is the difference >> between energy minimization and equilibration as this is not clear to me. >> > >Did the EM converge satisfactorily? What was Fmax? > >Unlike EM, equilibration is an MD process; for a protein system, one generally >position-restrains the protein and allows the surrounding solvent to optimize >around the structure. > >-Justin > >> Here is an mdp file for a run that actually completed successfully: >> title =Graphene >> ;warnings =10 >> cpp =cpp >> ;define =-DPOSRES >> constraints =none >> integrator =md >> dt =0.002 ; ps >> nsteps =10000 >> nstcomm =100 >> nstxout =100 >> ;nstvout =1000 >> nstfout =0 >> nstlog =100 >> nstenergy =100 >> nstlist =100 >> ns_type =grid >> rlist =2.0 >> coulombtype =PME >> rcoulomb =2.0 >> vdwtype =cut-off >> rvdw =5.0 >> fourierspacing =0.12 >> fourier_nx =0 >> fourier_ny =0 >> fourier_nz =0 >> pme_order =4 >> ewald_rtol =1e-5 >> optimize_fft =yes >> >> ; This section freezes graphene lattice >> energygrps = Grph NH3 >> energygrp_excl = Grph Grph >> freezegrps = Grph ; Freeze graphene lattice >> freezedim = Y Y Y; in all directions >> >> Tcoupl =berendsen >> tau_t =0.5 0.5 >> tc-grps =NH3 Grph >> ref_t =300 300 >> >> ;coupl = parrinello-rahman >> ;tau_p = 1.5 >> ;compressibility = 1.3 >> ;ref_p = 0.061 >> >> gen_vel = yes >> gen_temp = 300.0 >> gen_seed = 173529 >> >> And here is a copy of an mdp file for a run that did not complete >> successfully: >> >> title =Graphene >> ;warnings =10 >> cpp =cpp >> ;define =-DPOSRES >> constraints =none >> integrator =md >> dt =0.002 ; ps >> nsteps =30000 >> nstcomm =500 >> nstxout =500 >> ;nstvout =1000 >> nstfout =0 >> nstlog =500 >> nstenergy =500 >> nstlist =500 >> ns_type =grid >> rlist =2.0 >> coulombtype =PME >> rcoulomb =2.0 >> vdwtype =cut-off >> rvdw =5.0 >> fourierspacing =0.12 >> fourier_nx =0 >> fourier_ny =0 >> fourier_nz =0 >> pme_order =4 >> ewald_rtol =1e-5 >> optimize_fft =yes >> >> ; This section freezes graphene lattice >> energygrps = Grph NH3 >> energygrp_excl = Grph Grph >> freezegrps = Grph ; Freeze graphene lattice >> freezedim = Y Y Y; in all directions >> >> Tcoupl =berendsen >> tau_t =0.5 0.5 >> tc-grps =NH3 Grph >> ref_t =300 300 >> >> ;coupl = parrinello-rahman >> ;tau_p = 1.5 >> ;compressibility = 1.3 >> ;ref_p = 0.061 >> >> gen_vel = yes >> gen_temp = 300.0 >> gen_seed = 173529 >> >> Please let me know what you think might be the problem. >> >> Thanks >> >> Darrell >> >>> Date: Thu, 16 Jul 2009 09:47:49 +1000 >>> From: Mark Abraham <mark.abra...@anu.edu.au> >>> Subject: Re: [gmx-users] Segmentation Fault (Address not mapped) >>> To: Discussion list for GROMACS users <gmx-users@gromacs.org> >>> Message-ID: <4a5e6aa5.4040...@anu.edu.au> >>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed >>> >>> darre...@ece.ubc.ca wrote: >>>> Hi Mark, >>>> Yes, I know that the box dimensions are defined in the last line of the >>>> .gro file and I have defined these dimensions as 38 nm x 38 nm x 38 nm >>>> in the .gro file. >>> OK. >>> >>>> I looked through my .gro file to ensure none of the atoms had coordinates >>>> outside the 38x38x38 box. While I was reviewing the file I did notice >>>> that some coordinates had negative values, slightly negative, but >>>> negative none the less. Could this be causing the segmentation fault >>>> between time step 10,000 and time step 30,000? Why wouldn't the >>>> negative coordinates cause a segmentation fault much earlier? >>> The absolute value of the coordinates is irrelevant. >>> >>> Your choice of 2.0 for rcoulomb is likely suboptimal for PME. Some >>> smaller value is probably more efficient, but this will not be the cause >>> of your problem. >>> >>> What is your system preparation regime? (i.e. EM + equilibration) >>> >>> Can you post a corrected and current .mdp file? >>> >>> Mark >>> >>>>> Date: Wed, 15 Jul 2009 16:59:21 +1000 >>>>> From: Mark Abraham <mark.abra...@anu.edu.au> >>>>> Subject: Re: [gmx-users] Segmentation Fault (Address not mapped) >>>>> To: Discussion list for GROMACS users <gmx-users@gromacs.org> >>>>> Message-ID: <4a5d7e49.9020...@anu.edu.au> >>>>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed >>>>> >>>>> darre...@ece.ubc.ca wrote: >>>>>> Hi Justin, >>>>>> I was experiencing the problem before someone suggested using editconf so >>>>>> I do not think the problem is being caused by editconf. But anyway here >>>>>> is my editconf command. Let me know if you a source of error in this >>>>>> command line. >>>>>> >>>>>> editconf -f graphene.gro -n index.ndx -o graphene_ec.gro >>>>>> >>>>>> I did not want to add in additional space between the solvent and the box >>>>>> as I saw no reason for doing so. And hence that is why I originally did >>>>>> not use editconf. >>>>>> >>>>>> My box dimensions are 38nm x 38nm x 38nm. >>>>> The box dimensions are defined in the bottom line of the .gro file, and >>>>> not by the positions of the atoms in that file. If you haven't ever set >>>>> them to be suitable for your coordinates with editconf, then they might >>>>> not be. >>>>> >>>>> Mark >>>>> >>>>> I used cutoffs of 2 nm & 5 nm >>>>>> for my system so ensure the cutoff occured at a distance where the >>>>>> potentials were stabalized (not changing). I guess I could use shorter >>>>>> cutoffs such as 1.5 nm & 2 nm and this may decrease my computation time. >>>>>> I also thought that I needed to use larger cut-offs since I am dealing >>>>>> in the gas phase and there is greater ditance between the atoms in my >>>>>> simulation than in liquid-based simulations. >>>>>> >>>>>> In the .log files, I do not see any LINCS warnings or neighborlist >>>>>> errors. >>>>>> >>>>>> I ran gmxcheck on a .trr file and was presented with the following >>>>>> output: >>>>>> ********************************************* >>>>>> Checking file mdtraj.trr >>>>>> trn version: GMX_trn_file (single precision) >>>>>> Reading frame 0 time 0.000 >>>>>> # Atoms 10482 >>>>>> Last frame 5 time 1.000 >>>>>> >>>>>> >>>>>> Item #frames Timestep (ps) >>>>>> Step 6 0.2 >>>>>> Time 6 0.2 >>>>>> Lambda 6 0.2 >>>>>> Coords 6 0.2 >>>>>> Velocities 6 0.2 >>>>>> Forces 0 >>>>>> Box 6 0.2 >>>>>> ********************************************* >>>>>> >>>>>> I ran two additional simulations with different values for nsteps and >>>>>> nstxxxx paramaters and have the following to report: >>>>>> >>>>>> When I run a simulation with the following parameters it completes >>>>>> successfully and I see, in the log file, the system output every 100 >>>>>> time steps. >>>>>> nsteps =10000 >>>>>> nstcomm =100 >>>>>> nstxout =100 >>>>>> nstfout =0 >>>>>> nstlog =100 >>>>>> nstenergy =100 >>>>>> nstlist =100 >>>>>> >>>>>> When I run a simulation with the following parameters it fails with a >>>>>> sementation fault and, in the log file, I do not see system output every >>>>>> 500 time steps. >>>>>> nsteps =30000 >>>>>> nstcomm =500 >>>>>> nstxout =500 >>>>>> nstfout =0 >>>>>> nstlog =500 >>>>>> nstenergy =500 >>>>>> nstlist =500 >>>>>> >>>>>> Please let me know what you think might be the problem. >>>>>> >>>>>> Thank you very much. >>>>>> >>>>>> Darrell >>>>>> >>>>>> >>>>>>> Date: Mon, 13 Jul 2009 15:37:15 -0400 >>>>>>> From: "Justin A. Lemkul" <jalem...@vt.edu> >>>>>>> Subject: Re: [gmx-users] Segmentation Fault (Address not mapped) >>>>>>> To: Discussion list for GROMACS users <gmx-users@gromacs.org> >>>>>>> Message-ID: <4a5b8ceb.4020...@vt.edu> >>>>>>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed >>>>>>> >>>>>>> >>>>>>> >>>>>>> darre...@ece.ubc.ca wrote: >>>>>>>> Hi Mark, >>>>>>>> I used editconf on my .gro file with zero space between my solvent and >>>>>>>> the box and the resulting box had the exact same dimension as the >>>>>>>> initial box. I also performed a number of simulation runs with >>>>>>>> different >>>>>>> If you're using editconf to define zero space, what's the point? I >>>>>>> only ask >>>>>>> because it is a potential source of error if you think you're adding >>>>>>> zero space, >>>>>>> but something else might be going on. Maybe you can post your editconf >>>>>>> command >>>>>>> line. >>>>>>> >>>>>>> What are your box dimensions? Are cut-off lengths of 2.0 and 5.0 nm >>>>>>> appropriate >>>>>>> for your system? How did you determine that these cut-off's should be >>>>>>> used? >>>>>>> >>>>>>>> mdp parameters hoping this would provide me some indication of the >>>>>>>> cause >>>>>>>> of the fault but to no avail. I looked through the log files, error >>>>>>>> files, and output files and could not find any output to help me >>>>>>>> identify the source of my error. >>>>>>>> >>>>>>> It is very odd that Gromacs isn't report anything at all. No LINCS >>>>>>> warnings? >>>>>>> No neighborlist errors? These would be in the .log file. >>>>>>> >>>>>>>> Could you please let me know how I can look at my structure at each >>>>>>>> point >>>>>>>> as you indicate below as I do not see any files output that provide me >>>>>>>> to do so? I tried to look at the .trr file but when I try to load it >>>>>>>> into VMD, it causes an error. I am assuming this error is caused >>>>>>>> because >>>>>>>> the .trr file did not complete correctly due to the segmentation fault. >>>>>>>> Please advise. >>>>>>>> >>>>>>> How early is the segmentation fault occurring? I have found it useful >>>>>>> sometimes >>>>>>> to set nstxout (or nstxtcout) = 1 to try to catch the first few frames >>>>>>> if the >>>>>>> explosion is occurring early. In any case, gmxcheck will help >>>>>>> determine how >>>>>>> many frames are present, as well as the integrity of the file (broken >>>>>>> frames, etc). >>>>>>> >>>>>>> -Justin >>>>>>> >>>>>>>> Thanks. >>>>>>>> >>>>>>>> Darrell >>>>>>>> >>>>>>>>> Date: Tue, 07 Jul 2009 09:19:42 +1000 >>>>>>>>> From: Mark Abraham <mark.abra...@anu.edu.au> >>>>>>>>> Subject: Re: [gmx-users] Segmentation Fault (Address not mapped) >>>>>>>>> To: Discussion list for GROMACS users <gmx-users@gromacs.org> >>>>>>>>> Message-ID: <4a52868e.6010...@anu.edu.au> >>>>>>>>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed >>>>>>>>> >>>>>>>>> darre...@ece.ubc.ca wrote: >>>>>>>>>> Hi Mark, >>>>>>>>>> I added the energy group exclusions as indicated in your previous >>>>>>>>>> response but am still experiencing the same problem. I looked at the >>>>>>>>>> .log files and see that in one log file it tells me that my box is >>>>>>>>>> exploding. However, I do not have many molecules in my simulation and >>>>>>>>>> therefore do not think that it is possible that my box is exploding >>>>>>>>>> from >>>>>>>>>> pressure. >>>>>>>>> Sure, but if there's something malformed with your model physics or >>>>>>>>> starting configuration, then large forces can make anything explode. >>>>>>>>> >>>>>>>>> Look at your structures at each point and see where things start to go >>>>>>>>> wrong. Make sure you've used editconf on your starting structure to >>>>>>>>> provide the right box dimensions. >>>>>>>>> >>>>>>>>> Mark >>>>>>>>> >>>>>>>>>> Maybe if I re-state my simulation it will help you in providing me >>>>>>>>>> direction on what might be causing the problem. My simulation >>>>>>>>>> consists >>>>>>>>>> of a graphene lattice with a layer of ammonia molecules above it. The >>>>>>>>>> box is very large and there is lots of empty space in the box. So I >>>>>>>>>> am a >>>>>>>>>> little confused as to how the box could be exploding. >>>>>>>>>> >>>>>>>>>> Thanks again in advance for your help. >>>>>>>>>> >>>>>>>>>> Darrell Koskinen >>>>>>>>>> >>>>>>>>>>> Date: Fri, 03 Jul 2009 11:41:45 +1000 >>>>>>>>>>> From: Mark Abraham <mark.abra...@anu.edu.au> >>>>>>>>>>> Subject: Re: [gmx-users] Segmentation Fault (Address not mapped) >>>>>>>>>>> To: Discussion list for GROMACS users <gmx-users@gromacs.org> >>>>>>>>>>> Message-ID: <4a4d61d9.6080...@anu.edu.au> >>>>>>>>>>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed >>>>>>>>>>> >>>>>>>>>>> darre...@ece.ubc.ca wrote: >>>>>>>>>>>> Dear GROMACS Gurus, >>>>>>>>>>>> I am experiencing a segmentation fault when mdrun executes. My >>>>>>>>>>>> simulation >>>>>>>>>>>> has a graphene lattice with an array (layer) of ammonia molecules >>>>>>>>>>>> above >>>>>>>>>>>> it. The box is three times the width of the graphene lattice, three >>>>>>>>>>>> times the length of the graphene lattice, and three times the >>>>>>>>>>>> height >>>>>>>>>>>> between the graphene lattice and the ammonia molecules. I am >>>>>>>>>>>> including >>>>>>>>>>>> the mdp file and the error message. >>>>>>>>>>> Probably your system is exploding when integration fails with >>>>>>>>>>> excessive >>>>>>>>>>> forces. You should look at the bottom of stdout, stderr, *and* the >>>>>>>>>>> .log >>>>>>>>>>> file to diagnose. The error message you give below is merely the >>>>>>>>>>> diagnostic trace from the MPI library, and it not useful for >>>>>>>>>>> finding out >>>>>>>>>>> what GROMACS thinks the problem might be. Further advice below. >>>>>>>>>>> >>>>>>>>>>>> *************************************************************************** >>>>>>>>>>>> .mdp file >>>>>>>>>>>> title =FWS >>>>>>>>>>>> ;warnings =10 >>>>>>>>>>>> cpp =cpp >>>>>>>>>>>> ;define =-DPOSRES >>>>>>>>>>>> ;constraints =all-bonds >>>>>>>>>>>> integrator =md >>>>>>>>>>>> dt =0.002 ; ps >>>>>>>>>>>> nsteps =100000 >>>>>>>>>>>> nstcomm =1000 >>>>>>>>>>>> nstxout =1000 >>>>>>>>>>>> ;nstvout =1000 >>>>>>>>>>>> nstfout =0 >>>>>>>>>>>> nstlog =1000 >>>>>>>>>>>> nstenergy =1000 >>>>>>>>>>>> nstlist =1000 >>>>>>>>>>>> ns_type =grid >>>>>>>>>>>> rlist =2.0 >>>>>>>>>>>> coulombtype =PME >>>>>>>>>>>> rcoulomb =2.0 >>>>>>>>>>>> vdwtype =cut-off >>>>>>>>>>>> rvdw =5.0 >>>>>>>>>>>> fourierspacing =0.12 >>>>>>>>>>>> fourier_nx =0 >>>>>>>>>>>> fourier_ny =0 >>>>>>>>>>>> fourier_nz =0 >>>>>>>>>>>> pme_order =4 >>>>>>>>>>>> ewald_rtol =1e-5 >>>>>>>>>>>> optimize_fft =yes >>>>>>>>>>>> >>>>>>>>>>>> ; This section added in to freeze hydrogen atoms at edge of >>>>>>>>>>>> graphene >>>>>>>>>>>> lattice to prevent movement of lattice >>>>>>>>>>>> ;energygrp_excl = Edge Edge Edge Grph Grph Grph >>>>>>>>>>>> freezegrps = Edge Grph ; Hydrogen atoms in graphene lattice >>>>>>>>>>>> are >>>>>>>>>>>> associated with the residue Edge >>>>>>>>>>> See comments in 7.3.24 of manual. You need the energy group >>>>>>>>>>> exclusions. >>>>>>>>>>> >>>>>>>>>>> Mark >>>>>>>>>>> >>>>>>>>>>>> freezedim = Y Y Y Y Y Y; Freeze hydrogen atoms in all >>>>>>>>>>>> directions >>>>>>>>>>>> >>>>>>>>>>>> ;Tcoupl =berendsen >>>>>>>>>>>> ;tau_t =0.1 0.1 >>>>>>>>>>>> ;tc-grps =protein non-protein >>>>>>>>>>>> ;ref_t = 300 300 >>>>>>>>>>>> >>>>>>>>>>>> ;Pcoupl = parrinello-rahman >>>>>>>>>>>> ;tau_p = 0.5 >>>>>>>>>>>> ;compressibility = 4.5e-5 >>>>>>>>>>>> ;ref_p = 1.0 >>>>>>>>>>>> >>>>>>>>>>>> ;gen_vel = yes >>>>>>>>>>>> ;gen_temp = 300.0 >>>>>>>>>>>> ;gen_seed = 173529 >>>>>>>>>>>> *************************************************************************** >>>>>>>>>>>> >>>>>>>>>>>> *************************************************************************** >>>>>>>>>>>> ERROR IN OUTPUT FILE >>>>>>>>>>>> [node16:25758] *** Process received signal *** >>>>>>>>>>>> [node16:25758] Signal: Segmentation fault (11) >>>>>>>>>>>> [node16:25758] Signal code: Address not mapped (1) >>>>>>>>>>>> [node16:25758] Failing at address: 0xfffffffe1233e230 >>>>>>>>>>>> [node16:25758] [ 0] /lib64/libpthread.so.0 [0x3834a0de80] >>>>>>>>>>>> [node16:25758] [ 1] /usr/lib64/libmd_mpi.so.4(pme_calc_pidx+0xd6) >>>>>>>>>>>> [0x2ba295dd0606] >>>>>>>>>>>> [node16:25758] [ 2] /usr/lib64/libmd_mpi.so.4(do_pme+0x808) >>>>>>>>>>>> [0x2ba295dd4058] >>>>>>>>>>>> [node16:25758] [ 3] /usr/lib64/libmd_mpi.so.4(force+0x8de) >>>>>>>>>>>> [0x2ba295dba5be] >>>>>>>>>>>> [node16:25758] [ 4] /usr/lib64/libmd_mpi.so.4(do_force+0x5ef) >>>>>>>>>>>> [0x2ba295ddeaff] >>>>>>>>>>>> [node16:25758] [ 5] mdrun_mpi(do_md+0xe23) [0x411193] >>>>>>>>>>>> [node16:25758] [ 6] mdrun_mpi(mdrunner+0xd40) [0x4142f0] >>>>>>>>>>>> [node16:25758] [ 7] mdrun_mpi(main+0x239) [0x4146f9] >>>>>>>>>>>> [node16:25758] [ 8] /lib64/libc.so.6(__libc_start_main+0xf4) >>>>>>>>>>>> [0x3833e1d8b4] >>>>>>>>>>>> [node16:25758] [ 9] mdrun_mpi [0x40429a] >>>>>>>>>>>> [node16:25758] *** End of error message *** >>>>>>>>>>>> mpirun noticed that job rank 7 with PID 25758 on node node16 >>>>>>>>>>>> exited on >>>>>>>>>>>> signal 11 (Segmentation fault). >>>>>>>>>>>> 7 processes killed (possibly by Open MPI) >>>>>>>>>>>> *************************************************************************** >>>>>>>>>>>> >>>>>>>>>>>> Could you please let me know what you think may be causing the >>>>>>>>>>>> fault? >>>>>>>>>>>> >>>>>>>>>>>> Much thanks in advance. >>>>>>>>>>>> >>>>>>>>>>>> Darrell Koskinen >>>>>>>> _______________________________________________ >>>>>>>> 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/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/mailing_lists/users.php >>>>>>>> >>>>>>> -- >>>>>>> ======================================== >>>>>>> >>>>>>> Justin A. Lemkul >>>>>>> Ph.D. Candidate >>>>>>> ICTAS Doctoral Scholar >>>>>>> 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/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/mailing_lists/users.php >>>>>> >>>>> ------------------------------ >>>>> >>>>> _______________________________________________ >>>>> 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/search before posting! >>>>> >>>>> End of gmx-users Digest, Vol 63, Issue 61 >>>>> ***************************************** >>>>> >>>> _______________________________________________ >>>> 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/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/mailing_lists/users.php >>>> >>> >> _______________________________________________ >> 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/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/mailing_lists/users.php >> > >-- >======================================== > >Justin A. Lemkul >Ph.D. Candidate >ICTAS Doctoral Scholar >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/search before posting! > >End of gmx-users Digest, Vol 63, Issue 74 >***************************************** > _______________________________________________ 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/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? 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