Mr Bernard Ramos wrote:
Hi everyone!
The *.rtp file formats we have on Gromacs rtp file exmaples do not
necessarily have the [dihedrals] or [impropers] part. They normally only
have the [atoms] and [bonds]. In fact, the [bonds] section do not
enumerate the constants or parameters. This is not what is written or
Different force fields work in different ways. Gromos, for instance, uses
#define statements to replace listed gb_*, ga_*, etc.
shown as an example in the manual. Is is ok to just enumerate or list
The manual shows a generic example, which may not be the same for all force
fields.
down the [atoms] and [bonds] but not including the rest? Thanks.
Per the example in section 5.6.1, only the [bondedtypes] and [atoms] directives
are mandatory, but in the case of a bonded molecule, I believe [bonds] are as
well. The rest of the directives, if not otherwise specified, are constructed
from the existing information.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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