> Dear all,
>
> I am trying to simulate a ligand at the cavity of CB receptor with the
> dmso environment. Even if I used very large number of steps for the
> geometry optimization before simulation, I have some LINCS problem for the
> solvent, I changed the solvent from dmso to water, but it didn'
Dear all,
I am trying to simulate a ligand at the cavity of CB receptor with the dmso
environment. Even if I used very large number of steps for the geometry
optimization before simulation, I have some LINCS problem for the solvent, I
changed the solvent from dmso to water, but it didn't help
hi gmxers
i'm able to run simulations of my molecule in vacuum
for a long period of time (>1ns). the same is true for
simulations of my solvent. however, when i solvate the
molecule using genbox and then attempt an md run
(either npt or nvt) after a successful energy
minimization, i start to get l
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