Hi,
> If I have to manually remove or subtract the restraint contribution from
> the DVDL,
> should I use the values printed at the end of the simulation that reads:
>
> DV/DL, AVERAGES OVER 500000 STEPS
this should have an entry RESTRAINTS and that is all you need to subtract.
If I remember correctly, dvdl_norest only changes the reported output, not
your simulation results. If you want to test my recollection, run a simple
simulation twice with dvdl_norest on and off and see if the difference in
dvdl matches the RESTRAINT entry.
Kind Regards,
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Tue Jan 31 2012 - 00:30:03 PST
