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

Carlo Camilloni carlo.camilloni at gmail.com
Tue Jun 1 11:35:13 CEST 2010


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


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