[gmx-users] is the tip4p MW velocity treated differently in gromacs 3 vs 4

Thanks Berk. I am only interested in these velocities because I am trying to figure out why I am getting some differing results recently (which I will post later). I don't really care about the velocities output in the .gro this way, my interest was only based on the fact that I thought thi

RE: [gmx-users] is the tip4p MW velocity treated differently in gromacs 3 vs 4

Berk From: g...@hotmail.com To: gmx-users@gromacs.org Subject: RE: [gmx-users] is the tip4p MW velocity treated differently in gromacs 3 vs 4 Date: Wed, 4 Feb 2009 09:03:29 +0100 Hi, I always get confused by the atom names in TIP4P. But MW is not a mass, but the vsite, right? Veloc

RE: [gmx-users] is the tip4p MW velocity treated differently in gromacs 3 vs 4

Subject: Re: [gmx-users] is the tip4p MW velocity treated differently in > gromacs 3 vs 4 > > Chris Neale wrote: > > contrary to my previous stament, I am no longer convinced that it is > > simply an initial constraints issue. > > There are two things to do: > 1. r

Re: [gmx-users] is the tip4p MW velocity treated differently in gromacs 3 vs 4

Chris Neale wrote: contrary to my previous stament, I am no longer convinced that it is simply an initial constraints issue. There are two things to do: 1. run gmx3.3 and gmx4.0 with the 3.3 tpr file. This should give the same result in principle. 2. run gmx3.3 and gmx4.0 with their own tpr fi

[gmx-users] is the tip4p MW velocity treated differently in gromacs 3 vs 4

contrary to my previous stament, I am no longer convinced that it is simply an initial constraints issue. In my last post, I stated: "when I define -DFLEXIBLE and make the tpr using gromacs 3 and then run using gromacs 4, I do get gromacs 4 - identical velocities.". However, thinking more on th

[gmx-users] is the tip4p MW velocity treated differently in gromacs 3 vs 4

Thanks David, you are correct about initial step constraints. More information inline below, but my question has been resolved. >Chris Neale wrote: >> Hello, >> >> Does anybody know if there is a reason why the .gro output velocities >> would be different for tip4p MW in a zero-step mdrun betwee

Re: [gmx-users] is the tip4p MW velocity treated differently in gromacs 3 vs 4

Chris Neale wrote: Hello, Does anybody know if there is a reason why the .gro output velocities would be different for tip4p MW in a zero-step mdrun between gromacs 3 and gromacs 4 (3.3.1 and 3.3.3 are the same, and are different from 4.0.2 and 4.0.3, which are themselves the same). Is this

[gmx-users] is the tip4p MW velocity treated differently in gromacs 3 vs 4

Hello, Does anybody know if there is a reason why the .gro output velocities would be different for tip4p MW in a zero-step mdrun between gromacs 3 and gromacs 4 (3.3.1 and 3.3.3 are the same, and are different from 4.0.2 and 4.0.3, which are themselves the same). diff gmx4.0.3/feoff.gro gmx