From: Emerson Macedo (emacedo1_at_gmail.com)
Date: Thu Aug 04 2016 - 13:15:38 CDT
Hello NAMD experts!!
I am new with NAMD and currently working on
adapt it to our research with proteing folding simulations.
My current challenge involves the possibility of using our
implementation of electrostatic force calculations instead of NAMD's
version.
My first thought was (naive I guess) find a way to
disable NAMD version and then add out implementation.
Here my questions:
1) How does one could disable NAMD electrostatic calculations or replace
them?
2) Does it make sense to use TCLForces API to implement our version or
would be
better to implement directly in the source code?
Any directions would be very much appreciated.
Thank you all for any help.
My best regards,
Emerson
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