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-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Atila Petrosian <atila.petros...@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, ..... -- 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.
