I did not get a warning here. I also have simulations (20ns) of >> copolyacids where again it gave me negative life time. These runs are >> well equilibrated with respect to energy and Rg of the polymers. The >> system is a 20 repeat unit chain in approx. 5500 water molecules. I have >> done simulations in which 10 units are COO- and the remaining 10 as COOH >> along the chain. With a 10ns trajectory, the average life time of >> H-bonds is positive.Only in the case of unionized acid I am getting a >> negative life time. >> >> Did you look at the ACF graph? It could be constant at 1 or 0. >
Yes, the ACF decays to 0 and remains constant in all cases > >> >> Thankyou for any help, >> >> Dr. M. S. Sulatha >> Dept. of Chemical Engineering >> IIT-Madras >> India >> >> >> >> >> -- >> David van der Spoel, Ph.D., Professor of Biology >> Dept. of Cell & Molec. Biol., Uppsala University. >> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. >> sp...@xray.bmc.uu.se <mailto:sp...@xray.bmc.uu.se> >> >> http://folding.bmc.uu.se >> -- >> gmx-users mailing list gmx-users@gromacs.org >> <mailto:gmx-users@gromacs.org> >> >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> Please don't post (un)subscribe requests to the list. Use the www >> interface or send it to gmx-users-requ...@gromacs.org >> <mailto:gmx-users-requ...@gromacs.org>. >> >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> What is the value for free energy of H-bonding. >> >> >> >> >> > > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the www > interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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