[gmx-users] Ethanol Co-ordinate file

[Smith, Micholas D.]

Here is an ethanol *.gro file for a single molecule:

Ethanol, t= 0.000000
    9
  240ETOH    C1    1   0.229   0.252   0.170
  240ETOH    O1    2   0.092   0.290   0.184
  240ETOH   HO1    3   0.102   0.380   0.218
  240ETOH   H11    4   0.297   0.339   0.155
  240ETOH   H12    5   0.230   0.180   0.085
  240ETOH    C2    6   0.269   0.172   0.293
  240ETOH   H21    7   0.198   0.089   0.311
  240ETOH   H22    8   0.285   0.241   0.379
  240ETOH   H23    9   0.369   0.126   0.274
   0.46000   0.45000   0.45000

You can use gmx insert-molecule or gmx solvate to generate a small box of these and then run a short md to relax it to generate a solvent box for solvating molecules.

-Micholas

===================
Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Surahit Chewle <suru.vc at gmail.com>
Sent: Wednesday, August 03, 2016 11:45 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] Ethanol Co-ordinate file

Dear List,

Can someone help me locating Ethanol solvent co-ordinate file? I looked up
on Virtualchemistry.org and around, no luck yet.

many thanks,
Suru
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