Hi, I am trying to simulate a simple system of CNT in bulk water. The steps that I have completed are: 1. Create a pdb file for CNT. 2. Use editconf to convert to a gro file and define the length of the simulation box, the pbc etc. 3. Create a forcefield folder in my current working directory containing the bonded, nonbonded parameters for CNT molecules. 4. Generate the topology using g_x2top. 5. Solvate the box using genbox.
Before proceeding any further with the simulation , I would like to know if I I have to use any combination rules for Carbon water interaction and modify my forcefield file to include this new carbon water interaction potential parameters or does Gromacs take care of it i.e does it automatically update the itp file to include the CNT water interaction while solvating the CNT? Regards, Michelle -- View this message in context: http://gromacs.5086.x6.nabble.com/CNT-in-water-tp5013688.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
