> >< nstlim = 1000, nscm = 999999999, nrespa = 1
> > ---
> >> nstlim = 1000, nscm = 1001, nrespa = 1
>
> I changed 'nscm' related line or two sometime ago and the difference
> 9999999999 vs 1001 seems to be because of that. Specifically, I did
> the following:
>
> Index: mdread.f
> ===================================================================
> RCS file: /cvsroot/amber11/src/sander/mdread.f,v
> retrieving revision 10.13
> retrieving revision 10.14
> diff -u -r10.13 -r10.14
> --- mdread.f 3 Dec 2008 05:37:33 -0000 10.13
> +++ mdread.f 28 Jan 2009 19:33:09 -0000 10.14
> .. -745,6 +745,9 ..
> ndfmin = 0
> endif
>
> + if (ntr.eq.1) &
> + nscm = nstlim + 1
> +
> nsolut = nrp
> if ( nscm > 0 .and. ntb == 0 ) then
> ndfmin = 6 ! both translation and rotation com motion removed
>
> which I believe is absolutely correct.
What happens if you just make nscm = 0? Would this not be also correct? and
less confusing?
Also as part of this check in the test case should have been updated as
well. I'll let you update that.
All the best
Ross
/\
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|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
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Received on Wed Mar 18 2009 - 01:10:27 PDT
