On Tue, Apr 14, 2009, m m wrote:
>
> parmchk -i molecule.prepi -fi prepi -o molecule.frcmod
> xleap -s -f $AMBERHOME/dat/leap/cmd/leaprc.ff03
> >source leaprc.gaff
> >loadamberprep molecule.prepi
> >loadamberparams molecule.frcmod
> >saveamberparm MOL moecule.prmtop molecule.inpcrd
> My question is : What is my FF (ff03 or general amber ff)
Atoms with upper case atom types (presumably from proteins or nucleic
acids) will use ff03; atoms with lower-case atom types (from small
molecules, or whatever you fed to antechamber) will use gaff.
...dac
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Received on Fri Apr 17 2009 - 01:07:40 PDT
