Re: AMBER: Heating POL3 Box Troubles

From: David A. Case <>
Date: Wed, 19 Mar 2008 14:57:54 -0700

On Wed, Mar 19, 2008, Paul Johns wrote:

> >Also, what does a 5 step (say) minimization look like (set ntpr=1)?
> >
> The heating step gives the same errors as before, with energy going
> through the roof, and a temperature of ******* for the first step

No: what I am insterested in is what a *minimization* job starting from the
same inputs would give.

> >
> xleap -s -f $AMBERHOME/dat/leap/cmd/leaprc.ff02pol.r1
> WAT = PL3
> loadAmberParams frcmod.pol3
> solvatebox PL3 POL3BOX 20.0
> saveamberparmpol PL3 pol3_4.prmtop pol3_4.inpcrd of the amber force field people that know polarizable potentials
should be able to reproduce the problem.


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Received on Fri Apr 18 2008 - 21:12:24 PDT
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