[gmx-users] OPLS-AA forcefield

Erik Marklund erikm at xray.bmc.uu.se
Thu May 27 21:22:11 CEST 2010

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.

>> Thank you
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Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/

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