Maybe try something like:
lie <Cd2+ mask> <protein mask> out lie.dat
-Dan
On Wed, Jul 19, 2017 at 5:50 AM, Garima Singh <garimabioinfo.gmail.com> wrote:
> Dear Amber user,
>
> I have 50 ns of MD simulation of
> metalloprotein interaction with Cd2+ using Amber 14. I wish to perform LIE
> analysis for electrostatic and van der Waals interaction energy .Is it
> possible for metalloprotein . I go through the manual but could't
> understand how to calculate LIE using CPPTRAJ.
>
>
> *Thank You and Best Wishes*
> --
> *Regards*
> Garima Singh
> AcSIR-PhD Fellow
> Biotechnology Division
> C/o Dr. Ashok Sharma (Chief Scientist and Head Biotechnology Division)
> Central Institute Of Medicinal And Aromatic Plant
> CSIR-CIMAP
> Lucknow
> garimabioinfo.gmail.com
>
>
>
>
> *INDIA* Please don't print this e-mail unless you really need to. Be Green !
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jul 20 2017 - 07:00:02 PDT
