[gmx-developers] implicit solvent in the git version of gromacs

[Carlo Camilloni]

Dear Gromacs Developers,

I am trying  to test, without any success, the implicit solvent algorithm implemented in the git version of gromacs.
I am using a 16 residue beta-hairpin with the charmm forcefield and all the different implicit algorithm still, ecc.
But the system explode within the first steps, while turning-off the gbsa all goes well.

pbc=no
electrostatic=reaction-field-zero or cut-off
vdw=shift or cut-off
dt=0.002 or 0.001
constraint=lincs
nstlist=1
rlist=rgblist=2
both with temperature coupling as without.

Is the algorithm still broken?

Best regards,
Carlo Camilloni