Re: [gmx-users] T - Annealing at NP - cell expands

2012-11-02 Thread Justin Lemkul
On 11/1/12 5:06 PM, Steven Neumann wrote: On Thu, Nov 1, 2012 at 8:45 PM, Justin Lemkul wrote: On 11/1/12 4:36 PM, Steven Neumann wrote: Dear Gmx Users, I have system with protein in water. I equlibrated it in at 300 K and 1 bar for 5 ns with position restrained of protein heavy atoms. I

Re: [gmx-users] T - Annealing at NP - cell expands

2012-11-01 Thread Steven Neumann
On Thu, Nov 1, 2012 at 8:45 PM, Justin Lemkul wrote: > > > On 11/1/12 4:36 PM, Steven Neumann wrote: >> >> Dear Gmx Users, >> >> I have system with protein in water. I equlibrated it in at 300 K and >> 1 bar for 5 ns with position restrained of protein heavy atoms. I run >> script at NP and increa

Re: [gmx-users] T - Annealing at NP - cell expands

2012-11-01 Thread Justin Lemkul
On 11/1/12 4:36 PM, Steven Neumann wrote: Dear Gmx Users, I have system with protein in water. I equlibrated it in at 300 K and 1 bar for 5 ns with position restrained of protein heavy atoms. I run script at NP and increasing temperature from 300K to 600 K with changing temperature of 1 Kelvin