Hi this is a repost, maybe it was missed. I want to create a system with hybrid solvent (explicit/implicit). My system is large enough to calculate it with explicit SOL. But it is critical to study the behavior of several water molecules in the site. The idea is to generate a layer of explicit water molecules around the protein molecule with ligand in the binding site and than fill the box with continuous imlicit solvent with epsilon = 80. To prevent the departure of discrete water molecules into the implicit layer I want to limit the distance of their movement with something like PULL COM distance or anything else. Is it real or I have to find another way or choose another software for this purpose.
Thank you in advance -- **** * Nemo me impune lacessit* -- 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
