On 11/3/14 7:37 PM, Agnivo Gosai wrote:
Dear Users I am following the Umbrella Sampling tutorial by Dr. Lemkul. I am using GROMACS version 4.5.6. In step 6 of the tutorial where the umbrella sampling simulations are done for each of the extracted configurations based on COM distance sampling from 0.5 - 5.0 nm along z axis , I have 27 sets. For each set I need to do a short NPT equilibration and an Umbrella run. While running "grompp" for the 1st configuration before the NPT equilibration the terminal showed the following message : NOTE 1 [file md_umbrella.mdp]: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 My question is how will this affect my simulations ?
It's an innocuous message. There are inherent limitations in compatibility of various algorithms and options. Notes are simply FYI. Warnings and errors indicate problems.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- 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.
