[gmx-users] How to Calculate tetrahedral order parameter
soham9038 at gmail.com
Tue Sep 3 14:03:09 CEST 2019
Sorry, I forgot to mention that I have two systems. One consists of
protein-water and the other one consists of protein-water-urea. I need to
calculate the tetrahedral order parameter of water around the protein
within 0.4nm for these two systems.
Thanks and regards-
On Tue, 3 Sep 2019, 5:24 pm David van der Spoel, <spoel at xray.bmc.uu.se>
> Den 2019-09-03 kl. 13:26, skrev Soham Sarkar:
> > Dear all,
> > I know this question was asked by many users before but
> > them all I did not get how to perform it in GROMACS. Please help me with
> > this. Is there any in built command line exist for Tetrahedral order
> > parameter calculation? If gmx hydorder is the existing tool for
> > tetrahedral order parameter, went through this I did not understand the
> > usage of it too.
> > Thanks in advance-
> > Soham
> What system, water?
> 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.
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * 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-request at gromacs.org.
More information about the gromacs.org_gmx-users