Den 2019-05-07 kl. 14:34, skrev Soham Sarkar:
The tool is not made for anything else than water I'm afraid. Please check this paper for details.Hello, I have two systems. One containing only water and the other one contains protein and water. Using g_select I made water in 1st solvation shell but the use of g_hydorder I cannot understand. I read the disscussion so far disscussed. For these two systems which index I need to choose, water or OW? What is the use of sgang1 and sgang2? Any suggestion is appreciated. Thanks and regards Soham
Bjorn Steen Sæthre, Alex C. Hoffmann and David van der Spoel: Order parameters and algorithmic approaches for detection and demarcation of interfaces in hydrate-fluid and ice-fluid systems J. Chem. Theor. Comput. 10 pp. 5606-5616 (2014)
-- David van der Spoel, Ph.D., Professor of Biology Head of Department, Cell & Molecular Biology, Uppsala University. Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205. http://www.icm.uu.se -- 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.
