Dear Amber Group,
A system setup with positional restraints (ntr=1) in an NPT simulation
using taup=0.2,tautp=0.5 gives a regular message:
check COM velocity, temp: 0.003428 0.02(Removed)
however when I switch to an unrestrained simulation with loose coupling I
get only the following lines:
check COM velocity, temp: 0.000000 0.00(Removed)
I would have expected to have at least some velocity in the system to be
removed ...
The input file is:
&cntrl
imin=0, ntx=5, ntpr=500, ntwr=500, ntwx=500, ntwe=500,
nscm=1000, ntf=2, ntc=2, ntb=2, ntp=1,
cut=8.0, t=0.0, dt=0.002,
ntt=1, tautp=5.0, taup=5.0,
nstlim=50000, irest=1
&end
Thank you for your comments,
Peter Varnai
Received on Mon Jun 17 2002 - 05:16:27 PDT
