AMBER Archive (2003)

Subject: Re: interaction between ligand & protein

From: Lepsa (lepsik_at_marilyn.uochb.cas.cz)
Date: Tue Feb 18 2003 - 11:28:35 CST

Dear Lishan,
after MD you can use the MM-GBSA/PBSA module to get the interaction energy.
>From MD output you cannot get it.

All the best,

 Martin
----------------------------------------------------------------------------
---------------------------------------------------------------------------- 

----
Martin Lepsik, PhD student            Phone:  +420/2/20183-540, Fax:
+420/2/20183-292
Dept. of Theor Chem & Center for Complex molecular Systems and Biomolecules
Institute of Organic Chemistry and Biochemistry (IOCB)
Flemingovo nam 2,
Czech Academy of Sciences,
166 10, Prague 6,
Czech Rep.
URL: www.uochb.cas.cz/~teochem
----- Original Message -----
From: "Lishan Yao" <yaolisha_at_pilot.msu.edu>
To: <amber_at_heimdal.compchem.ucsf.edu>
Sent: Tuesday, February 18, 2003 5:59 PM
Subject: interaction between ligand & protein

> Hi:
>    I am doing MD simulation for my protein ligand complex. I wonder
whether I
> can find the energy representing ligand protein interaction in amber
output
> files?
>
> Sincerely
> Lishan Yao
>