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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Apr 18 2008 - 21:12:24 PDT
