Modification of the NAMD forcefield functions ???

From: Maxim Paliy (mpaliy_at_wlu.ca)
Date: Mon Dec 01 2008 - 13:39:31 CST

Dear NAMD experts.

In the context of the coarse grained modelling via NAMD,
I wonder what is the most convenient way to introduce new functional forms
to the standard charmm forcefield currently employed by NAMD.

I mean for example, modifying angular/dihedral dependencies or
introducing more complex pair potentials beyond the LJ one..

Is the modification of the code with subsequent recompilation the only
way to proceed?
Are there any caveats one should be aware of when modifying these
parts of the code?

Thanks a lot in advance, Maxim

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:48:44 CST