[gmx-users] Change restraints during md

David van der Spoel spoel at xray.bmc.uu.se
Tue Feb 28 16:21:41 CET 2006

Mark Abraham wrote:
> Michal Kolinski wrote:
>> Thank you for your advice. Yes, I thought about making series of runs 
>> with different forces for restraints.
>> I  wonder if restarting from trr files gives me perfect continuation 
>> for the runs.

If you change the force constants you won't have energy conservation anyway.

> Either grompp or tpbconv are capable of doing exact restarts - you will 
> need to supply the previous .trr AND .edr files for exact restarts - see 
> the documentation. Only grompp would be useful for the stepwise approach 
> though.
> Mark
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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://folding.bmc.uu.se

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