[gmx-users] CHARMM36 force field

Thomas Piggot t.piggot at soton.ac.uk
Thu Oct 6 17:44:15 CEST 2011

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.



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.

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