Berk Hess wrote: > Everything depends on what you want to do, which you do not tell in detail. > If you want to leave out the solvent, but you want to simulate a system > in solvent, > SD is not going to help you, since there is no implicit solvent potential, > so your potential and therefore your sampling is nonsense.
So can we assume that the sampling is equivalent to that in vacuum (as far as underlying potential/free energy surface is concerned), with only the dynamics being slowed down by the viscous drag? Also, is it a safe guideline to use Langevin dynamics for small particles in not so viscous fluid and Brownian dynamics for large particles in highly viscous fluid? Regards, Suman. -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
