Nancy wrote:
Hello,
I have energy minimised my ethylene glycol system. I try to run
position restrained equilibration with constant volume and temperature
on it with the following .mdp file:
=
title= Ethanediol equilibration 1
define
Hello,
I have energy minimised my ethylene glycol system. I try to run position
restrained equilibration with constant volume and temperature on it with the
following .mdp file:
=
title= Ethanediol equilibration 1
define= -DPOSRES
; Run
On Tuesday, August 4, 2009, at 6:30:57 PM, Nancy wrote:
> I am trying to simulate a simple system of ethylene
glycol (ethane-1,2-diol) solvated in a water box.
> I converted the pdb
file to a mol2 file and used topolbuild 1.2.1 to generate topology
files:
>
> $ topolbuild -n ethanediol -dir .../t
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