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.
________________________________________________________________________
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
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