[gmx-users] Re: gmx-users digest, Vol 1 #1313 - 14 msgs

Ilya Chorny ichorny at maxwell.compbio.ucsf.edu
Sat Mar 6 18:11:02 CET 2004

So your two systems had different initiall velocities.
Also the forcefields have been changing with the different releases
so that might also be an issue.


-----Original Message-----
From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]On
Behalf Of Dmitry Kovalsky
Sent: Saturday, March 06, 2004 7:46 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] Re: gmx-users digest, Vol 1 #1313 - 14 msgs

On Saturday 06 March 2004 11:10, gmx-users-request at gromacs.org wrote:
> How did you seed you initial velocities?
> Ilya

They were generated with Maxwell distribution initially. After the system
subjected to a 1ns run and only after this I made an input file for a 10ns
MD. It is not a reason I guess.

Could it be a different GROMACS versions (3.0.5. vs. 3.1.4)??

Sincerely yours,

Ph.D. Student Dmytro Kovalskyy
Institute of Molecular Biology & Genetics
150 Akad. Zabolotnogo Street,
Kiev-143, 03143

E-mail: dikov at imbg.org.ua
Fax:  +380 (44) 266-0759
Tel.: +380 (44) 266-5589

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