Dear all,
I want to make an ideal semipermeable membrane comprised of several hundreds of atom CM in a plane, which is fully permeable to water but resistant to NaCl. I defined atomtype CM (CM is neutral) [ atomtypes ] CM 6 12.01 0.000 A 2.22343e-03 3.434770e-06 In order to turn off the LJ interaction between CM and H2O, I specified [ nonbond_params ] ; i j func c6 c12 OW CM 1 0.0000000e-03 0.00000e-06 After I make a system (SOL phase + semipermeable membrane + NaCl phase), I run energy minimization. But after EM, I found there is an obvious space between SOL phase (or NaCl phase) and membrane. In the initial structure, this pace does not exist. So it means that this membrane still has LJ interaction with SOL. I also use g_energy command to check the LJ_SR interaction between membrane and SOL, the obtained LJ_SR interaction energy is not equal to zero. Why do membrane and SOL still have LJ interaction when I turn off it in my topology file? What is the correct step to turn off LJ interaction between two groups? Best wishes, Zhongqiao Dept of Chem & Biomole Engin National University of Singapore
-- 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
