Re: editing the code of the non bonded pair potentials

From: Gianluca Interlandi (gianluca_at_u.washington.edu)
Date: Fri Aug 30 2013 - 18:33:06 CDT

>> Thanks for this link. I'm really curious about mindy. I have downloaded
>> it. Do you know whether it supports the CHARMM CMAP correction?
>
> Looking at the code, it does not, but that would be easy to adapt from the
> NAMD's ComputeCrossterms.C; the more troublesome part is the lack of
> long-range electrostatic treatments.

If one wants to use it in explicit solvent. Otherwise, one would have to
steal the code for GBSA from NAMD. And I bet it's not that trivial either.

Gianluca

-----------------------------------------------------
Gianluca Interlandi, PhD gianluca_at_u.washington.edu
                     +1 (206) 685 4435
                     http://artemide.bioeng.washington.edu/

Research Scientist at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
                     http://healthynaturalbaby.org
-----------------------------------------------------

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:23:39 CST