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-boun...@maillist.sys.kth.se
<gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Surahit Chewle
<suru...@gmail.com>
Sent: Wednesday, August 03, 2016 11:45 AM
To: gmx-us...@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
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
