From: Joshua D. Moore (jdmoore_at_unity.ncsu.edu)
Date: Thu May 18 2006 - 19:10:28 CDT
Hi everyone,
When using paraTypeCharmm on, this invokes the CHARMM22 force field as
implemented in NAMD, correct?
http://www.ks.uiuc.edu/Training/Tutorials/science/forcefield-tutorial/forcefield-html/node5.html
If NDON and NACC are included in the .psf, are these used in any of the MD
calculations?
Some places I have found say that these are only used in analysis.
However, if you have a number in the NDON or NACC spot, NAMD expects to
read an NDON and NACC as I have found. You just can't make it zero and
leave them out.
Thanks.
Josh
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Joshua D. Moore
Graduate Student
North Carolina State University
Department of Chemical and Biomolecular Engineering
Box 7905 Centennial Campus
Engineering Building I
911 Partners Way
Raleigh, NC 27695-7905
Phone: (919) 513-2051
Fax: (919) 513-2470
Email: jdmoore_at_unity.ncsu.edu
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