VMD-L Mailing List

From: Zeinab Emami (zemami_at_ku.edu.tr)
Date: Wed Dec 03 2014 - 07:04:38 CST

Dear VMD experts/ Users,

For water-interaction calculation in ffTK, I am getting extra number of
input files for the atoms of my ligands, that is, for some of the carbon
atoms, tehre are acceptor input files and donor input files at the same
time.

What do you suggest me to do in such cases? To put aside the input files
which I think are redundant, or to use all of the corresponding log files
for the rest of calculation on ffTK?

Best Regards,
Zeinab