Marcelino Arciniega Castro wrote:
Hi there,
Could someone please help to understand the use of function types 3 and 2 in the
[pairtypes ] directive in the topology file?
I am trying to used it in a free energy calculation but the gromacs
manual-4.5.4 in the
page 112 is kind of confusing.
That information may be outdated. The .mdp keyword "couple-intramol" seems to
have the same function, negating the need to change anything in the [pairtypes].
Just a guess. Please test and see if your results are reasonable.
-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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