thank you Martis
I have tried it earlier but during the course of this process one of proton
shifts to another atom when I observe sqm.pdb. As antechamber uses gas
phase calculation method.
That is why I am calculating charges by RESP method.
Any further suggestion please let me know.
thank you
Sadaf
On Mon, Jul 1, 2019 at 4:25 PM Elvis Martis <elvis_bcp.elvismartis.in>
wrote:
> Hello
> You are looking at an advanced tutorial.
> Please have a look at this one
> http://ambermd.org/tutorials/basic/tutorial4b/index.html
> I guess this is best suited for you.
>
> On Monday, July 1, 2019, Sadaf Rani <sadafrani6.gmail.com> wrote:
>
> > thank you Martis
> > but what about RESP fitting as mentioend in this tutorial:
> > http://ambermd.org/tutorials/advanced/tutorial1/section1.htm
> >
> >
> > Looking forward to hear from you soon
> >
> > thank you
> >
> > Sadaf
> >
> > On Mon, Jul 1, 2019 at 12:21 PM Elvis Martis <elvis.martis.bcp.edu.in>
> > wrote:
> >
> > > Next you must do this
> > > parmchk2 -i bg6.in -f prepi -o bg6.frcmod
> > >
> > >
> > > Best Regards
> > >
> > > Elvis Martis
> > >
> > >
> > >
> > > ________________________________
> > > From: Sadaf Rani <sadafrani6.gmail.com>
> > > Sent: 01 July 2019 16:09
> > > To: AMBER Mailing List
> > > Subject: [AMBER] RESP charge calculation
> > >
> > > Dear Amber users
> > > I am trying to calculate RESP charges for my ligand by method as
> > mentioned
> > > in following link:-
> > > http://signe.teokem.lu.se/~ulf/Methods/resp.html
> > >
> > > when I am using this command
> > > antechamber -fi gout -fo prepi -c resp -i BG6.out -o bg6.in -rn BG6
> > -pf y
> > > (BG6 is the ligand here)
> > > I get following files:
> > > bg6.in, esout, qout and QOUT
> > > what to do further is not very clear
> > > Can any body suggest me?
> > > thank you
> > > Sadaf
> > > _______________________________________________
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> >
>
>
> --
> Best Regards
> Elvis Martis
> Mumbai.
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Received on Mon Jul 01 2019 - 10:00:03 PDT
