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

2013-03-01 Thread Justin Lemkul
On 3/1/13 7:47 AM, zhhxu wrote: 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

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

2013-03-01 Thread 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 t