[gmx-users] OPLS-AA/L force field

Justin A. Lemkul jalemkul at vt.edu
Mon May 17 18:58:09 CEST 2010

you zou wrote:
> Dear Users,
> I have one question about Drug-Enzyme Complex,Similar to tutorial If I 
> want to use GROMOS96 43a1, I can use "Prodrg Beta version" for drug 
> but If I want to use OPLS-AA/L all-atom force field I can use "Prodrg 
> Beta version" server too, or not?

No.  You can't use two different force fields in one simulation system.

> If I can't use this server, how can I make .gro file and .itp file for 
> drug that remove from initial .pdb file?

There are several programs in the User Contributions from the website, x2top 
(which is distributed with Gromacs), or you can build the topology by hand.  No 
matter what you choose, you need a thorough understanding of the mechanics of 
your chosen force field, methods of validation, and of course Chapter 5 in the 
Gromacs manual.



> Thank you for your help
> ------------------------------------------------------------------------
> Hotmail: Powerful Free email with security by Microsoft. Get it now. 
> <https://signup.live.com/signup.aspx?id=60969>


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list