hi all does anyone have an example/tutorial of how to do umbrella sampling using gromacs & wham?
i'm about to try to calculate free energies of binding using this method. i can find no information whatsoever about 'wham.gct', which is an optional input mentioned in the mdrun online reference page. what is this file supposed to contain? i've yet to actually try it, but setting up the other input files seems relatively straightforward. i'm hoping to benefit from others' experience to figure out how to choose and vary the harmonic force constants for the different umbrella runs. any advice would be greatly appreciated. cheers mo __________________________________________________ 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 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
