Re: [gmx-users] g_x2top help

2012-12-11 Thread Justin Lemkul
rrs CT USA *From:* Justin Lemkul *To:* Milinda Samaraweera ; Discussion list for GROMACS users *Sent:* Tuesday, December 11, 2012 4:59 PM *Subject:* Re: [gmx-users] g_x2top help On 12/11/12 4:40 PM, Milinda Samaraw

Re: [gmx-users] g_x2top help

2012-12-11 Thread Justin Lemkul
On 12/11/12 4:40 PM, Milinda Samaraweera wrote: Hi Gromacs users I have a problem Im trying to form a .top file using a g_x2top -f -o -ff command. I have defined .n2t .rtp .itp files. and wanted to construct a topology file. but the script does not identify any of the atoms from .gro file.

[gmx-users] g_x2top help

2012-12-11 Thread Milinda Samaraweera
Hi Gromacs users I have a problem Im trying to form a .top file using a g_x2top -f -o -ff command. I have defined .n2t .rtp .itp files. and wanted to construct a topology file. but the script does not identify any of the atoms from .gro file. my .n2t file ; clayff ; n2t H    h*    0.4100