different cut-offs for different energy group pairs is not a
supported feature of Gromacs."
Elizabeth
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
on behalf of Justin Lemkul
Sent: Friday, December 20, 2013 11:21
To: gmx-us...@gromacs.org
Su
On 12/20/13 12:09 PM, ploetz wrote:
Hi Justin,
Thanks for your reply. I agree with you that the .mdp file rlist=rcoul=rvdw
cutoff is really being applied,
but the documentation in the manual about tabulated interaction functions does
not
give me the impression that that is the intent. It rea
Hi Justin,
Thanks for your reply. I agree with you that the .mdp file rlist=rcoul=rvdw
cutoff is really being applied,
but the documentation in the manual about tabulated interaction functions does
not
give me the impression that that is the intent. It reads like the user can have
different cut
Caveat to start: I am not an expert on tabulated potentials, but I'll take a
crack at helping in case it inspires a solution :)
Very thorough report, so thanks for providing an exemplary level of detail.
On 12/18/13 3:39 PM, Elizabeth Ploetz wrote:
Dear Gromacs Users,
I'm trying to use tabu
Hi again,
I forgot to mention that when I did the test of moving the single water
molecule around in the presence of the LJ-sphere, I set the water charges to
zero, so it was only a test of the VdW interactions. Also, I removed the HW
atoms, since they have sigma=epsilon=0. So the test system was
