HI , I have been performing SMD after reading bevan lab tutorial. The tutorial was very informative in basic aspects. Now I have my ligand inside the protein and I wan to pull it out in a specific direction. I applied force separately along the X, Y and Z axis . In which none of the pull seems to be proper. In the sense the ligand didn't come through the already predicted channel. So my question is can i specify the direction of the pull by mentioning the amino acid residues lined along the channel of the protein ? if i can what is the modification I should do to achieve the objection. Thanks in advance
-- View this message in context: http://gromacs.5086.n6.nabble.com/COM-Pulling-tp4998944.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
