Re: [gmx-users] water flow

2018-06-13 Thread Alex
I just want to quickly add to this discussion, as it may be useful to others. The acceleration here really appears to be in the sense of p = rho*g*h, which is hydrostatic pressure at the bottom of e.g. water slab of height h under "gravity" described by g. In other words, knowing the box

Re: [gmx-users] water flow

2018-06-12 Thread Alex
Okay, that's a reassuring start. I guess I will just have to try and track the cumulative flux to see if it's constant. I wouldn't want the flux to be increasing throughout simulation. Never used this option, obviously, so thanks for the tip! Alex On 6/12/2018 11:38 AM, Justin Lemkul wrote:

Re: [gmx-users] water flow

2018-06-12 Thread Justin Lemkul
On 6/12/18 1:37 PM, Alex wrote: Hi Justin, Looking at acc-grps text in the manual, it's a bit unclear how a constant flow rate would be achieved in this case. Is a constant force in the amount of molecule mass, times the acceleration vector applied to each molecule in the group, or is

Re: [gmx-users] water flow

2018-06-12 Thread Alex
Hi Justin, Looking at acc-grps text in the manual, it's a bit unclear how a constant flow rate would be achieved in this case. Is a constant force in the amount of molecule mass, times the acceleration vector applied to each molecule in the group, or is there actual acceleration magically

Re: [gmx-users] water flow

2018-06-12 Thread Justin Lemkul
On 6/11/18 7:38 PM, Alex wrote: Hi all, I'm trying to explore pressure-induced processes, i.e. externally induced water flow across a porous membrane that spans the entire box in XY. There are obvious choices: 1. Introduce the same type of a membrane without pores and make it a piston with

[gmx-users] water flow

2018-06-11 Thread Alex
Hi all, I'm trying to explore pressure-induced processes, i.e. externally induced water flow across a porous membrane that spans the entire box in XY. There are obvious choices: 1. Introduce the same type of a membrane without pores and make it a piston with pull code, e.g. constant force or