AMBER Archive (2008)

Subject: Re: AMBER: Heating POL3 Box Troubles

From: David A. Case (case_at_scripps.edu)
Date: Wed Mar 19 2008 - 16:57:54 CDT

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

Thanks...one of the amber force field people that know polarizable potentials
should be able to reproduce the problem.

...dac

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