From: Dr. Eddie (eackad_at_gmail.com)
Date: Fri Nov 30 2012 - 09:09:34 CST
Hello all,
I'd like to include an inhibitor in my namd simulation. I see vmd has a
tool to create the parameter file needed, although everything must be
entered manually (and then you hope you haven't made a mistake). I've seen
the Spartan tutorial which is nice but that's not free software. The
antechamber requires Gaussian (and thus learning how to use Gaussian). Does
anyone have any experience generating a force field parameter file using
free software and what would be the simplest route for doing this? (I'm not
expecting it to be trivial, I just don't want to run a marathon if there is
a shortcut).
I appreciate any help. I kow this isn't exactly namd specific but I need
the resultant file to be usable by namd and thus other methods which may be
automatic are not of use if namd can't use them as input.
thanks,
Eddie
This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:22:48 CST