Re: restrained atoms NTR

From: David A. Case <case_at_scripps.edu>
Date: Tue 18 Feb 2003 20:16:50 -0800

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 


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David A. Case                     |  e-mail:      case_at_scripps.edu
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Received on Tue Feb 18 2003 - 20:16:50 PST
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