On 11/4/19 2:07 AM, Yogesh Sharma wrote:
hello users I am using ATB server for ligand topology development. there is a section named FORMAt having options GROMACS, GROMAC11, GROMAC96 and LAMPP what does it mean? and in files section there is choice for Topology Files and structure files as following GROMACS G54A7FF All-Atom (ITP file) GROMACS G54A7FF United-Atom (ITP file) Structure Files All-Atom PDB (optimised geometry) United-Atom PDB (optimised geometry) United-Atom PDB (original geometry) All-Atom PDB (original geometry) what are the best option to proceed with, avoiding artifacts?
Is GROMOS a united-atom or all-atom force field? -Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ================================================== -- 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.
