Hello everyone, I would like to know does the harmonic biasing potential for running umbrella sampling in gromacs have a 0.5 in front or is the 0.5 term incorporated into the force constant value that we specify? On other words is the potential V=0.5*k(x-xo)^2 or V=k(x-xo)^2.
I am using Grossfield�s WHAM algorithm and it assumes that the biasing potential used has a 0.5 in front, but I know for example CHARMM does not include the 0.5 and I just need to know if this is also the case with gromacs Thank you in advance. R-X Gu _______________________________________________ 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/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/mailing_lists/users.php
