[AMBER] cpptraj: partial charges missing from mol2 file

From: Thomas Evangelidis <tevang3.gmail.com>
Date: Wed, 22 Nov 2017 17:04:07 +0100


This question refers to Daniel Roe. I am doing some post-processing of
ligand trajectories and I need to have all the frames into a .mol2 file. I
currently write such a file from the trajectory like this:

    trajin complex.prod_GB.nc 50 100 1
    strip !:LIG
    trajout multiframe_lig.mol2 sybyltype

Is it possible cpptraj to write out the partial charges to the last column
of the mol2 file? Currently, it writes 0.0 to all atoms. If not, could it
be programmed easily and hopefully have it as a patch for AmberTools?


Dr Thomas Evangelidis
Post-doctoral Researcher
CEITEC - Central European Institute of Technology
Masaryk University
Kamenice 5/A35/2S049,
62500 Brno, Czech Republic
email: tevang.pharm.uoa.gr
website: https://sites.google.com/site/thomasevangelidishomepage/
AMBER mailing list
Received on Wed Nov 22 2017 - 08:30:03 PST
Custom Search