Re: [gmx-users] pressure in NPT and NVT

2011-05-15 Thread Tsjerk Wassenaar
Hi Nilesh, You don't state the size of your system and the length of your simulations, which are highly relevant in relation to your observations. In any case, you should consider that your simulation is but a single sample, drawn from a distribution of possible paths, and it is probably quite rea

Re: [gmx-users] pressure in NPT and NVT

2011-05-13 Thread Justin A. Lemkul
Nilesh Dhumal wrote: Hello, I am using NPT simulation for water - spce model (opls-aa force field). I have the reference pressure set at ref_p = 1.0 bar. I checked the average pressure using g_energy and it is 2.81972 bar. Why there increase in pressure? Probably the system is not yet equ

[gmx-users] pressure in NPT and NVT

2011-05-13 Thread Nilesh Dhumal
Hello, I am using NPT simulation for water - spce model (opls-aa force field). I have the reference pressure set at ref_p = 1.0 bar. I checked the average pressure using g_energy and it is 2.81972 bar. Why there increase in pressure? For NVT simulatin I get the value around average pressure 71