Here are the input and output files.
Best,
Qin
On May 2, 2012, at 12:13 PM, Ray Luo, Ph.D. wrote:
> Okay, At least we know it is working somehow ... I remember Qin said
> he used your input file ... but I'll let Qin to confirm which input
> file he used ...
>
> Ray
>
> ---------- Forwarded message ----------
> From: Sudarshan Debnath <sudarshandebnath.ku.rediffmail.com>
> Date: Wed, May 2, 2012 at 5:54 AM
> Subject: [AMBER] Electrostatic potential calculation
> To: amber.ambermd.org
>
>
> Dear Ray & Qin,
> Many many thanks. I think this problem is not
> associated with PyMol but with the procedure by which I calculate esp
> surface in Amber11 (not sure but a guess). Qin generated the pbsa.phi
> using 1VJ5.rst and 1VJ5.top file that I attached with mail. I loaded
> the pbsa.phi created by Qin and mapped the potential surface (I
> attached an image file with this mail). Where as the 1VJ5pbsa.phi that
> I generated from the same 1VJ5.rst and 1VJ5.top file are not loaded in
> PyMol. So, I think there is problem in 1VJ5pbsa.in file or command
> used for pbsa calculation. I attached the 1VJ5pbsa.in and 1VJ5pbsa.out
> file, please check it. Can I get the input, output file and details of
> the procedure (command) that used by Qin, please. By the way I use the
> following command-
>
> ./pbsa -O -i 1VJ5pbsa.in -o 1VJ5pbsa.out -p 1VJ5.top -c 1VJ5.rst
>
> I am looking for your answer.
> With the best regards,
> Sudarshan.
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
- application/octet-stream attachment: mdin
- application/octet-stream attachment: mdout
Received on Wed May 02 2012 - 13:30:03 PDT
