Hi, I'm trying to calculate the free energy of solvation of a relatively large polymer molecule (161 atoms). I went through the free energy tutorial published on J. Lemkul's web page but when trying to apply the same approach to my case, the simulations typically fail. The files for one such case are here: https://www.dropbox.com/s/z5z3ip767dgwloh/coul0.0.tar.gz
I looked all over the internet to find a similar use case but most people seem to have studied small organic molecules, which means computing the solvation free energy for my molecule is far from trivial. I understand I'll have to do simulations at many lambda points for rather long periods of time but how to run them in a stable way? Thanks in advance, Jernej -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
