I am attempting to run a simulation involving a (10,10) CNT that is capped on one side. Each time I do this the tube breaks apart in the first few steps, so I am thinking that the force fields must be modified from how I have them set just for an un-capped CNT. If any one has done this or could point me in the correct direction I would be very grateful.
I have also included a copy of my *.pdb file in case that is the issue. Thank you! ~Christopher Stiles P.S. I use the following modifications to the ffgmxbon.itp file: ##################################### [ bondtypes ] ; i j func b0 kb C C 1 0.14210 478900. ##################################### [ angletypes ] ; i j k func th0 cth C C C 1 120.000 397.480 ##################################### [ dihedraltypes ] ; i l func q0 cq C C 1 0.000 167.360 #####################################
10_10_CAP_SWCNT.pdb
Description: Binary data
_______________________________________________ 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
