Hello, everyone, I meet a problem when I perform the gromacs. I fixed two C60 molecule at a certain distance(2.02 nm) by SHAKE algorithm. The atoms have no charge on them. So the interaction between the molecules should be the van der Waals interactions. I set the van der Waals cut off to be 1.2nm. The intramolecular interaction was set to be zero. The intermolecular distance should be further than 1.2nm. The length of the pbc box was 4.7nm. I run pullcode within NVE ensemble. The ensemble average of force between the two C60 molecules should be zero. However, it is not. What mistake did I commit?
Thank you in advance. Cao, Zhen _______________________________________________ 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
