Dear Gromacs Users I am trying to simulate glucose molecule and for that I am utilizing the gromos53a6carbo ff downloaded from http://www.gromacs.org/Downloads/User_contributions/Force_fields.
After an successful energy minimization step, the NVT equilibration is throwing error messages and the equilibration is getting killed. Following is the error message (repeated no. of times): Step 0 Step 83, time 0.166 (ps) LINCS WARNING relative constraint deviation after LINCS: rms 0.000606, max 0.002103 (between atoms 16 and 17) bonds that rotated more than 30 degrees: atom 1 atom 2 angle previous, current, constraint length 16 17 46.6 0.1001 0.0998 0.1000 16 17 46.6 0.1001 0.0998 0.1000 16 17 46.6 0.1001 0.0998 0.1000 16 17 46.6 0.1001 0.0998 0.1000 16 17 46.6 0.1001 0.0998 0.1000 16 17 46.6 0.1001 0.0998 0.1000 16 17 46.6 0.1001 0.0998 0.1000 16 17 46.6 0.1001 0.0998 0.1000 N.B. I am using gromacs 5.1.4 version. Any kind suggestion/s will be appreciated. Thank You Regards Zaved Hazarika Research Scholar Dept. Of Molecular Biology and Biotechnology, Tezpur University, India * * * 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.