Re: [gmx-users] Energy calculation problem with molecule leaving the box

On 4/02/2011 1:05 AM, Gordan Horvat wrote: I'm doing molecule dynamics of a calixarene in a acetonitrile box with pbc, energy groups defined and npT constant. When I extract interaction energies with g_energy from edr file I expect them to be pretty much constant because I see no significant co

[gmx-users] Energy calculation problem with molecule leaving the box

I'm doing molecule dynamics of a calixarene in a acetonitrile box with pbc, energy groups defined and npT constant. When I extract interaction energies with g_energy from edr file I expect them to be pretty much constant because I see no significant conformational changes or changes in distance