dinadusti at yahoo.com
Fri Mar 9 08:43:48 CET 2012
I checked all of files and there is no problem in them. I before did it (g_fg2cg) for one surfactant and was performed correctly.
I want to calculate the center of mass of atoms in one bead manually (each CG bead is at the center of mass of the FG atoms that map to it) for cg.gro, is it correct?
Please help me.
From: Andrzej Rzepiela <andruty at gmail.com>
To: dinadusti at yahoo.com
Sent: Wednesday, March 7, 2012 1:33 PM
Probably still smth wrong with your input files
As far as I remember you should have the fg.top with atomistic topology and mapping included, cg topology in e.g cg.top that corresponds to fg.top and fg.gro or xtc file, take a look on all this files and check if everything is consistent
andruty at gmail.com
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