[gmx-users] Re:Re: wrong bonds generate by g_x2top

[zhhxu]

Dear Justin:

 Thank you for reply.  g_x2top worked correct as you suggested  when I added "-nopbc"  option.

I have other questions about graphite simulation. The top/rtp file(opls-aa) generated by g_x2top missed  improper dihedral term ,

to keep a carbon in plane, whether it is better to add the missing terms in topology file or need other corrections ?

 Thank you in advance!
         
        sincerely  zhhxu

PhD student

Department of Biochemical Engineering
Institute of Process Engineering
Chinese Academy of Sciences