AMBER Archive (2006)

Subject: Re: AMBER: Related to RESTRAINT_WT

From: Chng Choon-Peng (choonpeng_at_cb.k.u-tokyo.ac.jp)
Date: Wed Mar 22 2006 - 18:16:13 CST

Hi,

    If you want to restraint all atoms of residues 1 to 76,
you should use:
restraintmask=':1-76'
for AMBER8 and above.
If you want to restraint all atoms except H-atoms, you
can do '(:1-76) & (!@H=)'

What you had written is for restraining all atoms of residues 1
and 76 only.

regards,
Choon-Peng

On 2006/03/23, at 7:06, snoze pa wrote:

> Dear Amber community,
> Is is possible to use restrained md using following command.
> RESTRAINT_WT = 10.0, restraintmask=':1,76'
> Which means restrained weight of 10 and atoms in all residues from 1
> to 76 are frozen.
> thanks in advance
> snoze
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--------------------------------
Choon-Peng CHNG
Doctoral Student (Yr 1)
Dept of Computational Biology, Grad Sch of Frontier Science
The University of Tokyo
Affiliated with
Lab. of Molecular Design (Prof KITAO Akio)
Room 107, Institute of Molecular and Cellular Biosciences
1-1-1, Yayoi, Bunkyo-ku, Tokyo 113-0032, Japan
Tel: +81 03-5841-1472
http://www.iam.u-tokyo.ac.jp/MolDes/indexE.html
---------------------------------

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