Ramachandran G wrote:
Hi gmx-users,
I would like to know the units conversion of epsilon, sigma (from
non-bonded, Van der Waal interaction) from Charmm or MOIL to gromacs.
Thank you.
My guess would be that each of the respective manuals would discuss whatever
unit conventions are utilized. As far as Gromacs is concerned, Chapter 4
contains information about such matters, as well as Table 5.2 (and sections nearby).
-Justin
with regards,
Rama
--
========================================
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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