Re: [gmx-users] GROMOS96 53a6 and PRODRG topologies

2012-02-14 Thread Justin A. Lemkul 



xiaojiong wrote:

Dear:
My receptor is membrane proteins,the I get protein-ligand complex.I 
want to do MD simulations in DPPC.Can I use the GROMOS96 53a6 force 
field modified in order to 
include Berger’s parameters for lipids?


Sure, but there are other choices, as well.


The topology for the ligand was created employing the server PRODRG 2.5 Beta.
How to change the charges?



http://pubs.acs.org/doi/abs/10.1021/ci100335w

-Justin

--


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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[gmx-users] GROMOS96 53a6 and PRODRG topologies

2012-02-14 Thread xiaojiong 
Dear:
My receptor is membrane proteins,the I get protein-ligand complex.I want to 
do MD simulations in DPPC.Can I use the GROMOS96 53a6 force field modified in 
order to include Berger’s parameters for lipids?The topology for the ligand was 
created employing the server PRODRG 2.5 Beta.How to change the charges?
-- 
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