[gmx-users] problem with mdrun
Swapnil Kate
swapnilkate at rocketmail.com
Wed Jun 10 15:15:21 CEST 2015
Hello all,
Actually I am doing free energy calculations guided http://www.gromacs.org/@api/deki/files/177/=fe_tutorial.pdfso initially i did enery minimization, NVT and npt simulationsi have stabilized the system well but during grompp step I am getting this error.
With PME there is a minor soft core effect present at the cut-off, proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on
energy conservation, but usually other effects dominate. With a common
sigma value of 0.34 nm the fraction of the particle-particle potential at
the cut-off at lambda=0.5 is around 1.1e-05, while ewald-rtol is 1.0e-05.
what could be the possible option?
RegardsSwapnil
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