francesco oteri wrote:
Dear gromacs developers,
I would like to know what is the unity for armonic constraint in
ffbonded.itp.
In the user manual (Table 5.4) it is written that is kJ mol−1 nm−2 but
in the .itp file
I read "C C 1 0.1525 259408.0 ; new99"
The value of 1 indicates a function type (simple harmonic expression).
I understand that 0.1525 is the equlibrium distance 5in nm) but 259408.0
KJ it is almost high.
Maybe the right value is 259408.0 J ?
The quoted units are correct. Verify yourself with the primary literature for
the chosen force field (which may require some conversions, i.e. kcal -> kJ,
Angstrom -> nm).
-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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