AMBER Archive (2001)

Subject: RE: constraining hydrogen bonds

From: Guanglei Cui (cuigl_at_morita.chem.sunysb.edu)
Date: Sun Jul 22 2001 - 11:02:45 CDT

Hi, Madhu
   In order to restrain potential hydrogen bonds, you may need to use
distance and torsion restraints together using nmropt = 1.

Guanglei Cui

-----Original Message-----
From: A.Madhumalar [mailto:malar_at_mbu.iisc.ernet.in]
Sent: Sunday, July 22, 2001 11:19 AM
To: amber_at_heimdal.compchem.ucsf.edu
Subject: constraining hydrogen bonds

Dear amber users,
   I am having a doubt regarding the usage of ntc=2, which will constrain
all bonds involving hydrogen atoms in md input.Is it true that if i
use this it will also constrain initial solute,solvent hydrogen bonds?
Is it that if i want to restrain all WC hydrogen bonds of DNA i should
specify the group seperately ?
Thank u very much for any help.
regrds,
madhu