AMBER Archive (2004)

Subject: Re: AMBER: sander : constraints to conserve hydrogen bonds

From: Jiten (jiten_at_postech.ac.kr)
Date: Fri Jul 23 2004 - 00:58:15 CDT

Hello,

Use ntr options - you need to define the atoms to be conserve at the end of
the input file. There are examples on it.

----- Original Message -----
From: "sachin patil" <sachin_ppatil_at_yahoo.com>
To: <amber_at_scripps.edu>
Sent: Friday, July 23, 2004 1:15 PM
Subject: AMBER: sander : constraints to conserve hydrogen bonds

> Hi,
> I am running MD simulations on a receptor-ligand
> complex.And wish to conserve some of the hydrogen
> bonds between the ligand and the receptor residues.
> But I dont exactly know how do I achieve that.
> Any help, suggestions would be highly aprpeciated !!
>
> Sachin Pati
> ------------
> Dept. of Medicinal & Biological Chemistry
> University of Toledo,Toledo
> Ohio, 43606
>
>
>
>
>
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