Hey,
I am using sander from Amber 11 and read coordinates and velocities from
an MD restart file via ntx=5. However, I want to generate new
velocities, i.e. not use the velocities from the restart file. So I set
irest=0, ig=-1, tempi=300. But it seems like the velocities from the
restart file are not overridden by randomly generated ones. In this
case, I had to use ntx=1 (which seems to also work with restart files
and not only with plain coordinate files).
Is it new in Amber 12 that irest=0 leads to velocities from an MD
restart file being ignored? The Amber 12 manual says for this setting
"Velocities in the input coordinate file, if any, will be ignored".
Thanks,
Jan-Philip Gehrcke
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Received on Wed Jul 04 2012 - 09:00:02 PDT
