[gmx-users] Tabulated potentials make newbies crazy

Hi, I am really having a hard time figuring out how to use tabulated potentials correctly. In general, the information on how to use tables is sparse and scattered in several points of the manual (ch.5, ch.7, ch.6.7...) -I hope to write a short howto in the wiki once I get this working, but now I

Re: [gmx-users] An unexpected behavior of rdf calculated by the g_rdf command

On Fri, Nov 27, 2009 at 6:40 AM, 青 叶 wrote: > > Hello all gmx-users: >I have run a 100ns long MD simulation, the system is HAuCl4 acid > solution, which contains one [AuCl4]- cluster and 503 water moleculars, and > calculated the rdf by using the g_rdf command as follow: > g_rdf -f yqqmd

RE: [gmx-users] Unexpected behavior of g_msd

> To: gmx-users@gromacs.org > Date: Thu, 26 Nov 2009 19:43:00 + > From: darre...@ece.ubc.ca > Subject: [gmx-users] Unexpected behavior of g_msd > > > Hi Berk, > I am thinking that you mean that MSD is a function of the time > differences and the number of time differences. In other words,

Re: [gmx-users] problem on make_ndx

thanks!! -- Original -- From: "Carsten Kutzner"; Date: Fri, Nov 27, 2009 04:53 PM To: "Discussion list for GROMACS users"; Subject: Re: [gmx-users] problem on make_ndx On Nov 27, 2009, at 9:46 AM, AntonioLeung wrote: > Hi all, > I have a question with

Re: [gmx-users] problem on make_ndx

On Nov 27, 2009, at 9:46 AM, AntonioLeung wrote: > Hi all, > I have a question with make_ndx: how can I make a group with residues: > 133-136 and 159-163 and 170. Can anyone show me the proper command? Hi, there is more information about this available with make_ndx h -> for help The comman

[gmx-users] problem on make_ndx

Hi all, I have a question with make_ndx: how can I make a group with residues: 133-136 and 159-163 and 170. Can anyone show me the proper command? Antonio-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www