1-5 Intramolecular repulsions

From: Rebecca Lindsey (linds360_at_umn.edu)
Date: Wed Nov 05 2014 - 11:54:40 CST

Dear All,

Is there a way to include 1-5 (intramolecular) interactions in NAMD? As far
as I understand, neither NBFIX nor NBTABLE can be used to accomplish this,
as do not allow for a distinction between intra- and inter-molecular

The repulsion term in question would be along the lines of: E_repel =
a_repel/(r_ij)^12, as it is given by the TraPPE force field. (see, for
example: http://www.chem.umn.edu/groups/siepmann/trappe/molname.php)

Thanks in advance for your insights.

Rebecca K. Lindsey
Ph. D. Candidate                         Website
University of Minnesota                     LinkedIn
Twin Cities                  r.lindsey78_at_gmail.com
UMN Chemical Theory Center          linds360_at_umn.edu

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