Re: [gmx-users] Re: Simulations backward in time

2008-08-21 Thread Vitaly Chaban
en inverting the velocities. > > Berk > > > >> Date: Thu, 21 Aug 2008 16:53:07 +0300 >> From: [EMAIL PROTECTED] >> To: [EMAIL PROTECTED]; gmx-users@gromacs.org >> Subject: Re: [gmx-users] Re: Simulations backward in time >> CC: >> >>

Re: [gmx-users] Re: Simulations backward in time

2008-08-21 Thread Vitaly Chaban
In conf.gro? It will change only the first steps but will not change the direction of the system evolution. As I understand, the topicstarter wanted to perform the simulation "backwards"... Vitaly 2008/8/21 Jochen Hub <[EMAIL PROTECTED]>: > Vitaly Chaban wrote: >>> >>> I wanted to perform some

Re: [gmx-users] Re: Simulations backward in time

2008-08-21 Thread Jochen Hub
Vitaly Chaban wrote: I wanted to perform some simulations backward and forward in time (for transition path sampling ). If I specify a negative value for 'dt' in the mdp file, would that work for backward integration of the equations of motion ? You could also invert the initial velocitie

Re: [gmx-users] Re: Simulations backward in time

2008-08-21 Thread David van der Spoel
Vitaly Chaban wrote: I wanted to perform some simulations backward and forward in time (for transition path sampling ). If I specify a negative value for 'dt' in the mdp file, would that work for backward integration of the equations of motion ? Time does not run back. :) It's a bad idea. I t