Hi, > is it possible to do thermodynamic integration in Gromacs using non-linear > scaling of the lamda paramerter?
I'm not sure exactly what you mean, so first I'll answer what I think you mean, and then tell you what I think you ought to be asking. :) If you mean, "Is it possible to perform a transformation where H = (1-lambda)^k*V_0 + lambda^k*V_1, where k is some exponent larger than 1, and V_0 and V_1 are the two potentials in question?" the answer is no. If you mean is it possible to use some functional form other than linear scaling, the answer is yes (soft core potentials are available). If you want to know how you *ought* to be doing things, the answer is that you ought to be doing linear scaling if it's a simple electrostatics transformation, and using soft core potentials (which are available in GROMACS) if you're inserting or deleting atoms. You might see this preprint (http://www.dillgroup.ucsf.edu/~dmobley/papers/steinbrecher.pdf), which should be out in JCP soon, for some reasons why and references to other relevant literature. Best wishes, David > __________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam protection around > http://mail.yahoo.com > _______________________________________________ > 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 > _______________________________________________ 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