Re: [gmx-users] Surface tension for water

I cannot understand the point of performing NPT coupling to compute surface tension, the usual approach relies on NVT simulations instead. You might want to take a look at this very nice investigation of the surface tension of many water models (all done using GROMACS at constant NVT conditions):

Re: [gmx-users] Surface tension for water

Dear Dan, As you can see in the images I sent to you, there is no error massage in output files. The properties of the system such as pressure or temperature is so high, that's why I've concluded that the system is crashed. Sincerely, Iman On Wed, Aug 30, 2017 at 12:44 AM, Iman Ahmadabadi <

Re: [gmx-users] Surface tension for water

Iman, You get the error message in the terminal if you are running it on your own machine. If you are running on a supercomputer, the error messages will be directed to a file. How do you know the simulation is crashing without the software telling you? Please find the message (check all

Re: [gmx-users] Surface tension for water

Hi Dan, There is no error massage, It's just a crashing and stopping the simulation. The version is 4.6.0. Iman On Tue, Aug 29, 2017 at 9:57 PM, Iman Ahmadabadi wrote: > Dear Dan, > > I have attached the NPT.mdp file in the following: > > title = NPT

Re: [gmx-users] Surface tension for water

Dear Dan, I have attached the NPT.mdp file in the following: title = NPT equilibration ; Run parameters integrator = md nsteps = 2000 dt= 0.001 ; Output control nstxout = 500 nstvout = 500 nstenergy = 500 nstlog = 500 ; Bond parameters continuation= no constraint_algorithm

Re: [gmx-users] Surface tension for water

What is the error message? What version of Gromacs are you using? Can you post the entire .mdp file? On Tue, Aug 29, 2017 at 9:34 AM, Iman Ahmadabadi wrote: > Dear All Users, > > I'm calculating the surface tension of the water, my box contains almost > 5000 water

[gmx-users] Surface tension for water

Dear All Users, I'm calculating the surface tension of the water, my box contains almost 5000 water molecule in the middle of that. Through NVT equilibration, I got reasonable results for surface tension but when I use NPT for my system, the system crashes every time. The pressure coupling