Re: Simulation Using Both NAMD and VMD

From: Axel Kohlmeyer (
Date: Fri Apr 20 2012 - 19:37:12 CDT

>> Is this possible?
> sure, but how many times do i need to repeat it?
> just implement a SASA measurement into NAMD.
> that would be *far* less work than everything else.

just to add some quantification to it.

the corresponding code in VMD is only
about 150 lines of code. some of which
your won't need. the code is written in
a pretty readable way, so it would be
straightforward to re-implement it in a
different code. the biggest challenge
would be to do the equivalent of the
gridsearch which speeds up the loop
over all neighbors within a predefined
radius of your reference.


> what you propose to do is insanity.
> axel.

Dr. Axel Kohlmeyer
College of Science and Technology
Temple University, Philadelphia PA, USA.

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