Dear AMBER developers,
ptraj's grid command is very useful to build density grids for the given
atoms in the mask.
However I am interested in building the density grid for the center of mass
of the atom group
given in the mask. Is it posible with the current Ambertools12 version of
ptraj?
Otherwise, would it be easy to modify the source code to allow such
implementation of grid?? Any advice or
tips on how to modify the code or use this feature will be highly
appreciated!!
Thanks in advance,
Daniel
--
Daniel Álvarez
algarcia.daniel.gmail.com
PhD Student
Computational Biology and Drug Discovery Group, UB
http://www.ub.edu/cbdd/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Nov 26 2012 - 06:00:06 PST
