Thank you Aashish.
On Thu 17 May, 2018, 5:46 PM Aashish Bhatt, <aashish.ph16221.inst.ac.in>
wrote:
> Dear Dheeraj
>
> Probably reason is if the file showed like
>
> MASS
> BOND
> ANGLE
> DIHED
>
> Then the force filed parameter is already available in gaff2.
> You just upload your mol2 or prepi file and then gaff2 file.
>
> Regards
> Aashish Bhatt
>
>
> On Thu, May 17, 2018 at 5:33 PM, DHEERAJ CHITARA <rs138.iiita.ac.in>
> wrote:
>
> > Dear Amber Users,
> >
> > For the protein ligand molecule preparation parmchk2 generates empty
> frcmod
> > file which having no information about MASS,
> > BOND, ANGLE, DIHE, IMPROPER, NONBON for PEG
> > <https://www.rcsb.org/ligand/PEG> ( DI(HYDROXYETHYL)ETHER ).
> > So how can I further proceed and go about adding the values manually for
> > further steps necessary to carry out protein ligand preparation.
> >
> >
> >
> > --
> > ----
> > Dheeraj Chitara
> > Research Scholar,
> > 4315, High Performance Computing Lab.
> > Computer Center-2,
> > Indian Institute of Information Technology,
> > Allahabad - 211015
> > India.
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Thu May 17 2018 - 06:00:03 PDT
