Re: [gmx-users] Query about a simple MD with constant electric field

Dear Erik, yes, that was the problem. I set comm-mode = none and now it works also without PME and for non-neutral systems Thank you very much Ivan On 2016-03-14 10:50, Erik Marklund wrote: Dear Ivan, It works also without PME and for non-neutral systems. What are your COM-removal

Re: [gmx-users] Query about a simple MD with constant electric field

Dear Ivan, It works also without PME and for non-neutral systems. What are your COM-removal settings? They can certainly mess up an accelerating system. Kind regards, Erik > On 10 Mar 2016, at 10:33, Ivan Gladich wrote: > > Dear Prof. Spoel > first of all thank you for

Re: [gmx-users] Query about a simple MD with constant electric field

Dear Prof. Spoel first of all thank you for your reply. 1) No, I did not get any warning about PME and charge system, just a note NOTE 4 [file topol.top, line 23]: System has non-zero total charge: 1.00 Total charge should normally be an integer. See

[gmx-users] Query about a simple MD with constant electric field

Dear Gromacs users I am doing a very simple MD with a constant electric field of 1 V/nm along the positive z-direction in a system containing only one Na+ ion, starting from rest. The ion is not coupled to the thermostat and it is placed in a box of 4 nm* 4nm * 16 nm, in the X,Y,and Z