I'm having some trouble getting the energy from a trajectory. This is AMBER
10. My input file looks like this:
&cntrl
irest=0,
nstlim=500000,
ntpr=500, ntwr=500,ntwx=500,
dt=0.001, vlimit=10.0,
cut=9.,maxcyc=1,ntmin=2,imin=5,
/
The error messege I got is:
IMIN=5 does not support periodic boundaries (ifbox>0, ntb>0).
However, if it works if I use pre-9 version of AMBER.
So what is the right way to do this in AMBER 10?
Dian
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Received on Fri Mar 26 2010 - 14:30:03 PDT
