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.