[gmx-users] Convert CNS .top into a GROMACS .itp for a small ligand?
devicerandom at gmail.com
Mon Aug 19 16:22:48 CEST 2013
2013/8/19 Justin Lemkul <jalemkul at vt.edu>
> An .itp is just a topology, so it's identical to a .top except that it
> does not have system-level directives and does not #include a parent force
> field. Manual sections 5.7.1 and 5.7.2 describe the relevant contents.
I know - just to be sure we're understanding each other, I know it's
identical to a *GROMACS* .top , not the CNS one. :)
In 5.7.1 and 5.7.2 yes,there is description of the topology file format,
but I'm unsure what you precisely meant with the ffbonded.itp / charge
groups stuff you said I have to refer in.
Will go from there. Thanks.
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.**edu <jalemkul at outerbanks.umaryland.edu> | (410)
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