[gmx-users] Understanding of OPLS-all atomic FF

[minnale]

Thanks for your reply Justin and I cleared my doubt.
Yes I am using POPC parameters from Tielemen's website.

On Wed, 04 Jun 2008 Justin A.Lemkul wrote :
>Are you referring to the POPC structure available from Tieleman's site, and thus the parameters found in lipid.itp and popc.itp?  Those are united-atom structures.  The parameters for them were based in part on OPLS parameters, hence the argument can be made that the OPLS-AA force field can be used in conjunction with these parameters, if one is careful to keep the force fields consistent (i.e., Chris Neale's procedure).
>
>-Justin
>
>minnale wrote:
>>
>>  Hi all,
>>this may be a trivial question to you that, I am using OPLS-all atomic  FF for both protein and lipids. When I do protein simulations I can say that simulating protein with OPLS-all atomic FF by noticing protein.gro contain all atoms(N,H,C-alpha,HA1,HA2,C,O for Glycine etc...) for each amino acid residue, but I have doubt that how can you say that popc type lipids are simulating with OPLS-all atomic FF? if I open popc.gro files,couldnt able to find difference between atom types of opls-FF or gromos96 43a1 or some other FF.
>>
>>Thanks in advance. 
>>
>>
>>Amity
>>
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>-- ========================================
>
>Justin A. Lemkul
>Graduate Research Assistant
>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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