[gmx-users] atomtypes in .n2t

2013-07-20 Thread afsaneh maleki
Dear users To generate a topology file for an arbitrary molecule, I used g_x2top program. I added following lines to atomname2type.n2t: .. .. C opls_145B 0.080627 12.0110 3 C 0.1395 C 0.1395 C 0.149 C opls_145B 0.091698 12.0110 3 C 0.149 C 0.1395 C 0.1395 .. But,

Re: [gmx-users] atomtypes in .n2t

2013-07-20 Thread Justin Lemkul
On 7/20/13 7:35 AM, afsaneh maleki wrote: Dear users To generate a topology file for an arbitrary molecule, I used g_x2top program. I added following lines to atomname2type.n2t: .. .. C opls_145B 0.080627 12.0110 3 C 0.1395 C 0.1395 C 0.149 C opls_145B 0.091698 12.0110