Dear Users I am trying to find the net charge at the physiological pH value for a protein molecule (Thrombin) in my case and am wondering if it is possible to use GROMACS for doing it.
I am very new to GROMACS and at present I have been going through the tutorials by Dr. Lemkul. I have seen that the topology file generated by "pdb2gmx" contains the total electron charge value for a molecule. I was wondering if this can be used to get the charge value for Thrombin at physiological pH. Thanks & Regards Agnivo Gosai Graduate Student Mechanical Engineering Iowa State University -- 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.
