Hello All Recently I have figured out the biggest problem that made my system unstable. I have parameterized a molecule pretty similar to octane. A single charge group used to be assigned to this molecule. With 1 nm cut-off distance for LJ interaction and the direct space for electrostatic interaction, the system underwent severe volume fluctuation and at the end crashed due to enormously large short range coulomb interaction energy. The problem was temporarily resolved by using greater cut-off distance such as 1.4 nm. But this fixation was not perfect when I put this molecule into more complex system. Regardless of the cut-off distance even to 1.8 nm did not solve the problem. The simulation always terminated due to large coulomb energy even though no direct contact or any weird structure was observed at that snapshot.
With the help of many experts, I have made a single charge group into three smaller charge group, which magically fixed all the problem that I have had for almost 2 years. I know that charge group is only used for neighbor search. Can anybody tell me how the size of charge group can influence the interaction between atoms depending on the complexity of the system and cut-off distance?? Thank you in advance Sunjoo _______________________________________________ gmx-users mailing list gmx-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 (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
