[gmx-users] CHARMM36 force field

Giovanni Mancini g_mancini at ymail.com
Thu Oct 6 16:59:48 CEST 2011

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 

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