[gmx-users] Free energy for charged molecules with PME

dear gmx users Any rigorous approach available currently to solve the problems mentioned in the link below ? http://www.mail-archive.com/gmx-users@gromacs.org/msg03792.html Is gromacs 4.0 going to have a way to deal with them ? Sorry to bother if a solution has been posted already and I have

[gmx-users] position restraint on a plane

check http://wiki.gromacs.org/index.php/Position_Restraints ___ gmx-users mailing listgmx-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

[gmx-users] generating a box containing NaOH + water

Hi Subhrangshu Please try packmol http://www.ime.unicamp.br/~martinez/packmol/ You just need the coordinates of a single molecule of NaOH, water and the solute to generate the whole system. let me know if it works for you. anirban -- Be the change you wish to see http://delhi.aidindia.org

[gmx-users] script for renumbering atoms/bonds/angles etc

hello does anyone has a script to renumber atoms/bonds/angles/dihedrals after insertion of a dummy atom in a topology file ? thanks anirban ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please