Re: [gmx-users] wrong bonded information in .top/.rtp file produced by g_x2top

2013-02-28 Thread Justin Lemkul
On 2/28/13 2:45 AM, zhhxu wrote: hi all : I prepared top and rtp file for graphite using a command: g_x2top -f input.gro -r output -o output in GMX (V 4.5.5). A obvious mistake itp file is posted as below: [ bonds ] C1 C3776 1.420e-01 4.000e+05 C5 C3780

[gmx-users] wrong bonded information in .top/.rtp file produced by g_x2top

2013-02-27 Thread zhhxu
hi all : I prepared top and rtp file for graphite using a command: g_x2top -f input.gro -r output -o output in GMX (V 4.5.5). A obvious mistake itp file is posted as below: [ bonds ] C1 C3776 1.420e-01 4.000e+05 C5 C3780 1.420e-01 4.000e+05 # for exa