Re: [gmx-users] large pressure

Shuangxing Dai wrote: Hi, all, I was wondering why I got large pressure after energy minimization. In MD, the pressure and pressure tensor is defined like ( equation 4.151 in manual): P=2*(E_kinetic + W)/(3*V), V is volume and W is Virial. I run a simple system, fcc gold

[gmx-users] large pressure

Hi, all, I was wondering why I got large pressure after energy minimization. In MD, the pressure and pressure tensor is defined like ( equation 4.151 in manual): P=2*(E_kinetic + W)/(3*V), V is volume and W is Virial. I run a simple system, fcc gold with LJ potential to check