AMBER Archive (2003)

Subject: Re: restrained atoms NTR

From: David A. Case (case_at_scripps.edu)
Date: Tue Feb 18 2003 - 22:16:50 CST

On Tue, Feb 18, 2003, Sichun Yang wrote:
>
> I have looked through the source code and tried to find the subroute which
> deal with NTR = 1. I didn't get it except call PSCALE.

Principally, in force.f:

       if (ntr.eq.1) then
         CALL XCONST(NATC,ENTR,IX(Icnstrgp),X,F,XX(Lcrdr),XX(L60))
         ENE(20) = ENTR

Make sure you do your grep's in a case-insensitive fashion.

..dac 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
==================================================================