[gmx-users] (Don't know if mail worked last time)Drift with groups+tabulated potential.

2017-08-15 Thread sperez14
Dear GROMACS Community, First of all, if someone got this email twice, I am sorry. It is my first post and I was not sure if it worked. 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

[gmx-users] Drift with groups+tabulated potential.

2017-08-14 Thread sperez14
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. It seems that the problem is in the group