So instead of using epsilon-surface = 70, I should use its value equal to 1
? By deault epsilon-surface = 0 which means it is turned off, to turn it
on one must specify a value, as mentioned in Gromacs mdp options:
"value of the relative permittivity of the imaginary surface around your
infinite
On 30/05/16 14:33, Life Sciences Inc wrote:
Dear ALL Gromacs users
I am trying to calculate Dielectric constant using the option in my
simulation file as epsilon-surface = 70 . whenever I try to run the
simulaton I get this warning message
"Since molecules/charge groups are broken using the
On 31/05/16 15:26, Life Sciences Inc wrote:
Dear Justin
I tried to run the simulation by changing cutoff scheme from verlet to
group, but its giving error of too many LINCS warnings (1001), Any idea how
to fix this issue I have already minimized and equiliberated my structure
with nvt for few
Dear Justin
I tried to run the simulation by changing cutoff scheme from verlet to
group, but its giving error of too many LINCS warnings (1001), Any idea how
to fix this issue I have already minimized and equiliberated my structure
with nvt for few ps and npt for 5ns.
Thanks
On Mon, May 30,
On 5/30/16 8:33 AM, Life Sciences Inc wrote:
Dear ALL Gromacs users
I am trying to calculate Dielectric constant using the option in my
simulation file as epsilon-surface = 70 . whenever I try to run the
simulaton I get this warning message
"Since molecules/charge groups are broken using the
Dear ALL Gromacs users
I am trying to calculate Dielectric constant using the option in my
simulation file as epsilon-surface = 70 . whenever I try to run the
simulaton I get this warning message
"Since molecules/charge groups are broken using the Verlet scheme, you can
not use a dipole
Dear ALL Gromacs users
I am trying to calculate Dielectric constant using the option in my
simulation file as epsilon-surface = 70 . whenever I try to run the
simulaton I get this warning message
"Since molecules/charge groups are broken using the Verlet scheme, you can
not use a dipole
