Re: [gmx-users] REMD question

Joohyun Kim wrote: Dear All, How trajectories are generated with REMD option? I have 16 replicas and am having 16 trajectories. In each trajectory, temperature is same? Then, how can I look at the temperature variation according to exchanges? you will have to write a script to do that bas

[gmx-users] REMD question

Dear All, How trajectories are generated with REMD option? I have 16 replicas and am having 16 trajectories. In each trajectory, temperature is same? Then, how can I look at the temperature variation according to exchanges? Joohyun ___ gmx

RE: [gmx-users] force field parameters/B state dihedrals

From: "David Mobley" <[EMAIL PROTECTED]> Reply-To: Discussion list for GROMACS users To: "Discussion list for GROMACS users" Subject: [gmx-users] force field parameters/B state dihedrals Date: Thu, 20 Jul 2006 15:07:35 -0700 Dear all, I'm setting up some relative free energy calculations i

Re: [gmx-users] generate topology file containing all parameters?

David Mobley wrote: All, Is there any way to automatically generate a topology file containing all of the parameters that normally would come from the force field? For example, filling in each bond in the [ bonds ] section with explicit parameters that would instead usually come from the include

Re: [gmx-users] Bug ? PBC in g_dist

JPierre wrote: Hi all, I am studying the fusion of small aggregates that can occur near the crossover point of my PBC. So for measuring distances between two of these objects I have defined 2 groups, each containing several monomers. Each time a monomer crosses the wall of the box, g_dist