Hi, Presumably Gdm has atoms connected by three adjacent bonds that generally have negative potential, and there's enough Gdm to make the total for the system negative. It's generally a good idea to understand how the topology you're using for Gdm works.
Mark On Tue, Apr 10, 2018 at 2:23 PM <za...@tezu.ernet.in> wrote: > Dear Gromacs Users > > I have simulated ricin in presence of GdmCl (1519 Gdm and 1519 Cl) with > gromos54a7 ff. Simulations have been performed for 100ns each at 298K, > 350K and 450K. > > The Average Coulomb-14 Energies are as follows: > > ricin in water (298K) : 3.42E+04 (positive value) > ricin in water (350K) : 3.41E+04 (positive value) > ricin in water (450K) : 3.40E+04 (positive value) > > ricin + GdmCl (298K) :-3.16E+06 (negative value) > ricin + GdmCl (350K) : -3.17E+06 (negative value) > ricin + GdmCl (450K) : -3.17E+06 (negative value) > > Can anyone suggest me why there is a (10 to the power 10) fold difference > of average Coulomb-14 energy of ricin in presence of water and ricin in > presence of GdmCl? > > Thank You > > Regards > > Zaved > > > > > > > > > * * * D I S C L A I M E R * * * > This e-mail may contain privileged information and is intended solely for > the individual named. If you are not the named addressee you should not > disseminate, distribute or copy this e-mail. Please notify the sender > immediately by e-mail if you have received this e-mail in error and destroy > it from your system. Though considerable effort has been made to deliver > error free e-mail messages but it can not be guaranteed to be secure or > error-free as information could be intercepted, corrupted, lost, destroyed, > delayed, or may contain viruses. The recipient must verify the integrity of > this e-mail message. > -- > 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. > -- 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.