[gmx-users] Gromos54a7 FF
jalemkul at vt.edu
Tue Mar 5 13:18:50 CET 2019
On 3/5/19 6:54 AM, Alex wrote:
> Dear all,
> I would be so appreciated if anybody could give me the Gromos54a7 force
> fields for Pluronic L-31 surfactant (OH-[C2H4O]_2-[C3H6O]_16-[C2H4O]_2-H)?
> PDB file of the molecule is in below links.
You should never parametrize an entire polymer, as you will get a
conformation-specific topology. You need to parametrize the smaller
constituent monomer units and stitch them together.
> Using topolbuild I am able to get the oplsaa FF, but topolbuild just
> removes all the H atoms with the gromos54a7 FF.
As you should expect. OPLS-AA is all-atom, G96 54A7 is united-atom.
Justin A. Lemkul, Ph.D.
Office: 301 Fralin Hall
Lab: 303 Engel Hall
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