[gmx-users] new atom type and force field

Shuangxing Dai shuangxingdai at gmail.com
Mon Jan 26 16:48:36 CET 2009

Hi, all gmx users:
    I am doing a simulation with NaCl (and ZnO, GaN). I start with the .pdb file. But the Gromacs cannot recognize my new atom, such as Na, Cl. How to add new atoms to Gromacs? 
     I am going to use periodical boundary conditions and LJ potential, shell model , apply loading , and check polarization. I do not know how to set the force field for LJ potential. Anyone know this can help me ? Thanks a lot!
Shuangxing Dai
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090126/3564398c/attachment.html>

More information about the gromacs.org_gmx-users mailing list