Re: [gmx-users] Different system volumes from gromacs versions 3.2.1 and 3.3.1

Hi again, I used the "Martini" version of the force-field. The difference in volume is only about 1 percent, but still much larger than the fluctuations which are about 0.1 percent. The effect is very systematic though, and it can be disturbing if you have carelessly run simulations with diffe

Re: [gmx-users] Different system volumes from gromacs versions 3.2.1 and 3.3.1

300 ; initial temperature gen_seed = 2432384243 ; random seed Date: Tue, 18 Dec 2007 08:28:52 -0500 From: "sapna sarupria" < [EMAIL PROTECTED] <mailto:[EMAIL PROTECTED]>> Subject: [gmx-users] Different system volu

Re:Re:[gmx-users] Different system volumes from gromacs versions 3.2.1 and 3.3.1

tachment was scrubbed... > URL: > http://www.gromacs.org/pipermail/gmx-users/attachments/20071218/f2801895/attachment-0001.html > > -- > > Message: 7 > Date: Tue, 18 Dec 2007 15:13:16 +0100 > From: David van der Spoel <[EMAIL PROTECTED]>

Re: [gmx-users] Different system volumes from gromacs versions 3.2.1 and 3.3.1

sapna sarupria wrote: Dear users, I had posted this question earlier too but did not get any response. I am re-posting it hoping someone can clarify this for me. I performed NPT simulations of few different systems using both gromacs v3.2.1 and v3.3.1. I use exactly the same parameter

[gmx-users] Different system volumes from gromacs versions 3.2.1 and 3.3.1

Dear users, I had posted this question earlier too but did not get any response. I am re-posting it hoping someone can clarify this for me. I performed NPT simulations of few different systems using both gromacs v3.2.1 and v3.3.1. I use exactly the same parameters, starting files, topology

[gmx-users] Different system volumes from gromacs versions 3.2.1 and 3.3.1

Dear users, I performed NPT simulations of few different systems using both gromacs v3.2.1 and v3.3.1. I use exactly the same parameters, starting files, topology files etc for both the versions. The systems are pure water system (10684 water molecules) and a protein-water system. However, the