On Fri, Nov 07, 2014, Wei Ye wrote:
> that under ff02pol.r1, I should
>
> > loadamberparams frcmod.pol3
> > set default IPOL 1
> > saveamberparm pdb test.top test.crd
You have to use "saveAmberParmPol" to create prmtop files for polarizable
force fields.
...hope this helps. It should be simpler, but Amber has *very* minimal
support for polarizable force fields, and ff02pol is more than a decade
old. There is some effort towards developmentof a new polarizable force
field, and its use will probably be simplified (and better documented)
once more users start trying to use it.
(Aside: Amber also supports Amoeba, but that it done by a very different
mechanism that does not involve LEaP.)
...dac
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Received on Fri Nov 07 2014 - 06:00:04 PST
