Erik Marklund wrote:
Justin A. Lemkul skrev:
you zou wrote:
Hi everyone,
I have one simple question. I don't know is there any different
between OPLS-AA forcefield and OPLS-AA/L forcefield? I think these
are different but when I use pdb2gmx tool there is no OPLS-AA
forcefield to choose.
There is no difference. The presence of "/L" simply indicates it is
for liquid simulations. I am unaware of a vacuum or gas phase
OPLS-AA, certainly not within Gromacs.
-Justin
I think that's incorrect. The 'L' in OPLS stands for 'Liquid'. The
trailing /L was added when some parameters were reparameteriezd
(dihedrals I think) at some point, but I don't know what it stands for.
Oops, you're quite right! My mistake. I was thinking of the wrong L :) The /L
indicates the use of local MP2 (LMP2) for parameterization.
-Justin
Erik
Thank you
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========================================
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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