[gmx-users] mdrun -rerun

David spoel at xray.bmc.uu.se
Wed Feb 23 09:32:53 CET 2005

On Wed, 2005-02-23 at 02:11 -0600, Shatadal Ghosh wrote:
> Does mdrun -rerun only recalculate the forces and energies of the input 
> trajectory or does it also calculate and update the positions and velocities 
> and thus generate a new trajectory (provided run parameters are different 
> for the second run)?
No. Since you usually sample only every Nth step you will not get
anything useful from the coordinates. In addition you read the old
trajectory so all you'd get is a one step from that old trajectory
> Shatadal.
> _________________________________________________________________
> Is your PC infected? Get a FREE online computer virus scan from McAfee® 
> Security. http://clinic.mcafee.com/clinic/ibuy/campaign.asp?cid=3963
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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

More information about the gromacs.org_gmx-users mailing list