AMBER Archive (2005)

Subject: Re: AMBER: OH- dynamics

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Wed Mar 30 2005 - 13:14:07 CST

I don't think you'll be able to use nscm in this case....

Eric Hu wrote:

>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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