[gmx-users] update coordinates and velocities

David spoel at xray.bmc.uu.se
Tue Jun 17 22:41:01 CEST 2003

On Tue, 2003-06-17 at 21:11, Nguyen Hoang Phuong wrote:
> Dear All,
> I would like to scale the coordinates and velocities of atoms at time step
> t+dt during the simulation. For that purpose, I need not only the
> original coordinates and velocities at this time step but also the
> coordinates and velocities of atoms at one time step before t. Can anyone
> suggest an existed  subroutine in GROMACS where I can add to it my
> subroutine? (e.g update.c is a good starting point?)
Yes, you probably want to do it in the update,c where the coordinates
are actually updated. Do note that there is a correction to the
velocities after the constraints though. Basically you have to work your
way through the update algorithm to try to understand it...

> Thanks very much for your help in advance.
> Phuong
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Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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