Hi, I want to do a OH- dynamics is vaccum and water. I got the
following error in vaccum:
%CENMAS-F-INERTIA_TENSOR, determinant is zero ... stop
I suspect that this is caused by the linearity of OH-. How do I get
around this error? Thanks.
Eric
title here
&cntrl
ntr=0,
nstlim =20000, nscm=2000, ntave=5000,
ntx=1, irest=0, ntb=0, cut=99, ntpr=100, tempi=300.0, ig=974651,
ntp=0, taup=1.0,
dt=0.001, nrespa=1,
ntt=1, temp0 = 300., tautp=2.0,
ntc=2, ntf=2, tol=0.000001,
ntwr = 10000, ntwx=0,
icfe=1, clambda=0.04691,
/
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Received on Wed Mar 30 2005 - 19:53:00 PST
