Re: [gmx-users] Energy drift combining tabulated potentials and group cut-off.

Hello, My apollogies, the drift is present whether I use tabulated potentials or not. The email's title I chose is misleading. If I am not mistaken I am using a buffer when I put rcut= 1.0 and rlist=1.3 , but this was not entirely clear to me using with the manual. Sergio El 05/09/2017

Re: [gmx-users] Energy drift combining tabulated potentials and group cut-off.

Hi, Your earlier email implied that the drift was present when you used the group cutoff-scheme, whether or not you used tabulated interactions. But just now you implied something different. Unbuffered cutoffs with the group scheme are not comparable with e.g. the default buffering used with the

Re: [gmx-users] Energy drift combining tabulated potentials and group cut-off.

Hello, Thank you very much for your thoughtfull response. The structural properties seem to be represented correctly so I guess it should work. I know that drifts are something we must live with but since it appeared when changing the system to a tabulated potential+a group cutoff I was not sure

[gmx-users] Energy drift combining tabulated potentials and group cut-off.

Dear GROMACS Community, I am trying to do a simulation using a tabulated potential which forces me to use the group cut-off. I get a drift in the conserved quantity of -600KJ/mol/ns. My system consists of 1000 rigid TIP4P water molecules and a Na+ ion. I imagine that eventhough it will soon be