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.
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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