RE: [AMBER-Developers] SCEE and SCNB removed

From: Lachele Foley <lfoley.ccrc.uga.edu>
Date: Wed, 10 Feb 2010 14:08:22 -0500

You didn't like my suggestion? It would be easy to code and expand, if a little more tedious to use.

S -N -CG-H1 1 0.02 0.0 3. {SCEE/NB 1.2 2.0} ***G06 - MT

If coded appropriately, the info need not be in a particular location.

The syntax could be different, too, but the following might not be unique enough:

S -N -CG-H1 1 0.02 0.0 3. ***G06 - MT SCEE=1.2 SCNB=2.0


:-) Lachele

--
B. Lachele Foley, PhD '92,'02
Assistant Research Scientist
Complex Carbohydrate Research Center, UGA
706-542-0263
lfoley.ccrc.uga.edu
----- Original Message -----
From: Ross Walker
[mailto:ross.rosswalker.co.uk]
To: 'AMBER Developers Mailing List'
[mailto:amber-developers.ambermd.org]
Sent: Wed, 10 Feb 2010 12:27:46
-0500
Subject: RE: [AMBER-Developers] SCEE and SCNB removed
> Hi Dave,
> 
> > > parmxx.dat
> > >
> > > CM-N2-CA-NC         1.1          180.          2.      1.2    2.0
> > dac
> > > guess, 9/94
> > 
> > Ross...do you have a way to distinguish scnb/scee values from comments
> > that
> > may be present in those columns?
> 
> No. I was hoping Wei would donate some of his genius to deal with this. The
> other option if it can't be worked out is to use the current method gleap
> uses in frcmod. I.e. a separate section and just add this to the parmxx.dat
> files (glycam and weiner) as well.
> 
> All the best
> Ross
> 
> /\
> \/
> |\oss Walker
> 
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk | 
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
> 
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Received on Wed Feb 10 2010 - 11:30:03 PST