From: Johann Morr (rand132456_at_yahoo.com)
Date: Sat Feb 13 2010 - 23:01:32 CST
I have been trying to generate the
inptut files needed to run a simulation on simple systems using the
Amber forcefield. Specifically, I am trying to create the necessary
binvelocities, bincoordinates, and extendedSystem files (sometimes named
rest.vel, rest.coor, and rest.xsc, respectively, in some tutorials). My
question is: given a PDB, how exactly can I create these 3 files for
simulation? Would I have to use tleap? If so, what specific commands
would I use, and would I need anything other than the PDB as input?
Googling this has not turned up anything very valuable so far, so hopefully someone can offer a
simple solution. Thanks!
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:55:26 CST