http://www.gromacs.org/Documentation/Errors#LINCS.2fSETTLE.2fSHAKE_warnings
Catch ya, Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 dallas.war...@monash.edu --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. On Thu, 15 Nov 2018 at 22:46, <za...@tezu.ernet.in> wrote: > > 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. -- 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.