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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Received on Mon Jul 01 2019 - 08:00:02 PDT
