[gmx-users] topogen usage
jalemkul at vt.edu
Fri Aug 3 15:13:22 CEST 2018
On 8/2/18 7:36 PM, paul buscemi wrote:
> Dear Users,
> Although topogen is a bit dated it seems to work well for ‘smaller’ polymers -500 atoms- and builds a single file itp. However in making a file for nylon 12 1000 atoms , a ‘central’ itp was create and separate files were made for section_dihedrals, section_bonds etc. Are these to be included as you would an itp, or does the itp find them automatically ?
If you're getting files that have different pieces, then the debug
output isn't turned off. Probably something just isn't commented out.
But the topology has all that information.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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