Hyunsik wrote:
hm...is it possible that there is partial charge because of terminal of zwitterions?(NH3+ and COO-)When i tried to make system with terminal of just NH3+ and COO-, there was no partial charge like 5.00.But when i used zwitterion terminal, that made the 5.05 charge of the system..it can be happened? Or something weird?
The zwitterion option should only be used for isolated amino acids. If you have anything longer than a single residue (i.e. a polypeptide), you should not choose zwitterion-NH3+ or zwitterion-COO-, just the normal NH3+ and COO-.
-Justin
Hyun 2011. 4. 6., 오후 5:00, Erik Marklund 작성:mohsen ramezanpour skrev 2011-04-06 09.31:I think there are several examples of that in literature, e.g. by Åqvist and coworkers. But think they use a different approach than just cutting away part of the protein.On Wed, Apr 6, 2011 at 11:53 AM, Erik Marklund <er...@xray.bmc.uu.se <mailto:er...@xray.bmc.uu.se>> wrote:Hi, No we don't. You can't have fractions of elementary particles in your molecules. Dear Erik Yes,You are right.It <http://right.It> is obvious .But I wanted to simulate a part of my system.for example a part of my protein!I was wrong,we can't do thatErikErik mohsen ramezanpour skrev 2011-04-06 09.13:Daer Dr.Mark You are right,But all of them(as I know) have integer charges! the problem is simullating a system with partial charges. We absolutely have such systems. On Wed, Apr 6, 2011 at 11:22 AM, Mark Abraham <mark.abra...@anu.edu.au <mailto:mark.abra...@anu.edu.au>> wrote: On 6/04/2011 4:45 PM, mohsen ramezanpour wrote:Dear Dr.Justin What can we do (how can neutralize system) if the total charge of our system was not integer? I think there is not any solution and we have to simulate a charged system not a neutral. Am I right?I suspect every tutorial for simulating proteins in water deals with the need for counter-ions, and the technique for generating them. MarkThanks in advance On Wed, Apr 6, 2011 at 11:12 AM, mohsen ramezanpour <ramezanpour.moh...@gmail.com <mailto:ramezanpour.moh...@gmail.com>> wrote: Dear Dr.Justin I had the same problem.I modified the charges and charge groupsin the topology of a drug.the net charge of it is zero(I am sure)though,when I used pdb2gmx it resulted a NOTE like the following: NOTE:The system has non-zero total charge: 3.000003e00 I continued simulation and ignored it! Because: 1- I checked my protein.top and qtot was 3 2-the net charge of my drug was 0 3-Besides,all charges have 3 digit precision,How can it have 0.000003 additional charge?! What is your point of view? Thanks in advance for your reply On Wed, Apr 6, 2011 at 3:40 AM, Justin A. Lemkul <jalem...@vt.edu <mailto:jalem...@vt.edu>> wrote: 김현식 wrote: > Date: Tue, 5 Apr 2011 23:43:19 +1000 > From: mark.abra...@anu.edu.au <mailto:mark.abra...@anu.edu.au> > To: gmx-users@gromacs.org <mailto:gmx-users@gromacs.org> > Subject: Re: [gmx-users] How to remove charge of 5e-2 ?? > > On 5/04/2011 11:17 PM, Hyunsik wrote: > > Dear experts, > > > > Hi, > > > > When prepare a system, the system had +5.5. So I add 5 CL- ion to neutralize. > > > > But as you know, the Cl charge is -1 and there still is 5e-2. how can i remove that. > > Your statements are inconsistent. If you had 5.5 charge and added five > chloride ions, you could not end up with 0.05. oh.. I have mistaken.. I had 5.005 of the system charge. So even if added five choride ions, the system charge is not zero. there was 0.005 that is partial charge?? If like that, topology is broken or something wrong? abnormal??Maybe, maybe not. Rounding errors could account for this difference, especially if your system is very large. Still, you should inspect your topology/topologies for inconsistencies. If pdb2gmx created the topology, keep an eye on the "qtot" column for a running total of the charge. If you've made or adjusted any topologies on your own, double-check your work. If everything looks correct, then the difference is likely a consequence of floating-point math and nothing more. -Justin Thank you, Hyun > > Mark > -- > gmx-users mailing list gmx-users@gromacs.org <mailto: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 <mailto: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 <http://vt.edu/> | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ========================================-- gmx-users mailing list gmx-users@gromacs.org<mailto: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 <mailto:gmx-users-requ...@gromacs.org>. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists-- gmx-users mailing list gmx-users@gromacs.org <mailto: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 <mailto:gmx-users-requ...@gromacs.org>. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists-- -----------------------------------------------Erik Marklund, PhD student Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: +46 18 471 4537 fax: +46 18 511 755 er...@xray.bmc.uu.se <mailto:er...@xray.bmc.uu.se> http://folding.bmc.uu.se/ -- gmx-users mailing list gmx-users@gromacs.org <mailto: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 <mailto:gmx-users-requ...@gromacs.org>. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists-- ----------------------------------------------- Erik Marklund, PhD student Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: +46 18 471 4537 fax: +46 18 511 755 er...@xray.bmc.uu.se http://folding.bmc.uu.se/ --gmx-users mailing list gmx-users@gromacs.org <mailto:gmx-users@gromacs.org>http://lists.gromacs.org/mailman/listinfo/gmx-usersPlease 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.
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