Hello users, Thanks a lot Suzen for an insightful suggestion. My protein and solvent have been equilibrated at 300 K in an NVT ensemble.
I raised the temperature of protein gradually by using simulated annealing to 400 K and the solvent has been kept at 300 K. Now I wish to get a temperature gradient such that the temperature of the protein comes down by exchanging heat with the solvent to 300 K. So as per your suggestion , do I need to freeze the solvent group so that its position will not be updated and hence it will have the same temperature ?? For the protein if I do not use a thermostat , GROMACS will give error message. So how do I fix this problem ? Or, should I freeze the protein instead and use a thermostat on the solvent ? I am trying both of these as I write this mail. Thanks & Regards Agnivo Gosai Grad Student, Iowa State University. -- 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.
