Re: [gmx-users] CHARMM36 lipid bilayers

a rvdw-switch of 0.8 nm and using the CHARMM >> tip3p water. This gives me the closest results in terms of area per >> lipid for both POPC and DPPC compared to both the Klauda paper (CHARMM >> results) and experiment. >> >> Cheers >> >> Tom >> >

Re: [gmx-users] CHARMM36 lipid bilayers

ith the > > CHARMM TIP3P water (tips3p.itp) and see if you get values which are > > closer to the ones published in the paper you mention. This will be > > discussed in a paper which we hope to have published fairly soon. > > > > Cheers > > > > Tom >

Re: [gmx-users] CHARMM36 lipid bilayers

Hi Berk, the original charmm article used rvdw=1.2 rvdw_switch=0.8 coulombtype= PME Unfortunately, they did not specify rcoulomb explicitly. In the discussions they wrote ".. simulations of bilayers with C36 should be carried out with PME with rc=10 or 12 A and no long-range corrections for the

[gmx-users] CHARMM36 lipid bilayers

Dear gmx-users, recently Pär Bjelkmar and Thomas Piggot have generated force field files for Charmm36 lipids. I run some simulations to find the best run parameters and to check if the results of the original Charmm36 lipid article [Klauda et al., J. Phys Chem. B, 2010, 114, 7830) can be reproduce