I did two consecutive calculations, the first one from 1-400ps and then 400-800 ps
using the restarting file from 400 ps. All the calculations were done using Sander
with the same input file. I found that the total Energy from the first calculation at 400
ps is not the same as what I got from the second one. It seems to me that the
second one is not the right one.
Should I skip the calculation at 400 ns in the second calculation?
and keep only 401-800 ps. Please give me advice.
Thank you very much,
Vanna
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Received on Mon Jan 27 2003 - 17:53:30 PST
