[gmx-users] Regarding structure conformation
vytautas1987 at yahoo.com
Mon Apr 3 08:33:11 CEST 2017
MD can not simulate chemical reactions. What you can do prepare different forms with acpype and compare all in some way.
On Monday, April 3, 2017 6:51 AM, Dilip H N <cy16f01.dilip at nitk.edu.in> wrote:
I have a non zwitterionic glycine molecule, and have solvated it with
water, created topology and ran the simulation...and during EM, NVT, MD
runs the non zwitterionic form of glycine is still as it is, it hasn't got
converted into zwitterionic form (which is the most stable form of glycine
So how can i convert non zwitterionic glycine form to its zwitterionic
Ideally it should get converted into its most stable form during solvation,
but why is it not getting converted..?? how can i solve this issue..?? Is
there anything wrong.??
With Best Regards,
<https://mailtrack.io/> Sent with Mailtrack
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-request at gromacs.org.
More information about the gromacs.org_gmx-users