From: Himanshu Khandelia (hkhandel_at_dtc.umn.edu)
Date: Wed Mar 22 2006 - 14:49:03 CST
Hello,
I have been totally baffled with the firsttimestep parameter, and its
meaning. I ran an equiliration run for 89000 steps. I then started a
dynamics run, as a continuation of equilibration, varying the
firsttimestep parameter as follows:
Case 1: firsttimestep 0
Case 2: firsttimestep 89000
Case 3: firstimestep 89020 (20 was the stepspercycle parameter)
Case 4: I did not define the firsttimestep parameter
In EACH of the above cases, I get different energies and coordinates.
Which one is the correct value to use, and why ? Also, in each case,
"catdcd" merges the dcd files from equilibration and dynamics without any
errors.
HELP !
-Himanshu
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