[gmx-users] CHARMM36 force field

[Thomas Piggot]

Hi Giovanni,

Yes it can, but the behaviour of the membrane can be quite dependent on 
the simulation parameters used.

Check out this the mailing list archives for more details about this. I 
would advise using the simulation parameters as used in the CHARMM36 
paper of Klauda et al. and you should be fine.

Cheers

Tom

Giovanni Mancini wrote:
> Dear GROMACS users,
> 
>     I am interested in simulating a DPPC membrane with CHARMM 36 force 
> field in GROMACS. The charmm36.ff_4.5.4.tgz was downloaded by the 
> following web page: 
> http://www.gromacs.org/Downloads/User_contributions/Force_fields. When 
> the membrane is simulated in NPz(A=0.64nm^2)T ensemble all goes fine 
> but  if I turned to NPT ensemble (P=1bar in z direction and 1bar for the 
> lateral pressure) the area per lipid reduces significantly. My question 
> is whether the CHARMM36 force field can be employed with the NPT ensemble?
> 
> Best regards
> 
> Giovanni
> 

-- 
Dr Thomas Piggot
University of Southampton, UK.