[gmx-users] md simulation of oil hydrocarbon / L-OPLS

Smith, Micholas D. smithmd at ornl.gov
Wed May 30 13:59:21 CEST 2018

Hydrocarbons with less than 200 atoms can be generate from the server I mentioned. For larger hydrocarbons, it would be best to develop smaller residues ( say C8 through C16 ) and stitch them together to form the larger hydrocarbons and then validate the models/tune the parameters as necessary. This in itself is a fairly massive undertaking since you would essentially be making a new force-field (similar to how protein force-fields were developed). That being said, it would be immensely useful.

Micholas Dean Smith, PhD. MRSC
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 Atila Petrosian <atila.petrosian at gmail.com>
Sent: Tuesday, May 29, 2018 9:29 PM
To: gmx-users
Subject: [gmx-users] md simulation of oil hydrocarbon / L-OPLS

Dear Micholas,

I have many hydrocarbons (small to large) for study,  C8 - C50, .....
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