Re: [gmx-users] error when running NVT equilibrium

2012-12-17 Thread Justin Lemkul
On 12/17/12 9:14 AM, Kieu Thu Nguyen wrote: Dear Justin, The nvt.mdp file is: define= -DPOSRES; position restrain the protein ; Run parameters integrator= md; leap-frog integrator nsteps= 5; 2 * 5 = 100 ps dt= 0.002; 2 fs ; Outpu

Re: [gmx-users] error when running NVT equilibrium

2012-12-17 Thread Kieu Thu Nguyen
Dear Justin, The nvt.mdp file is: define= -DPOSRES; position restrain the protein ; Run parameters integrator= md; leap-frog integrator nsteps= 5; 2 * 5 = 100 ps dt= 0.002; 2 fs ; Output control nstxout= 100; save coo

Re: [gmx-users] error when running NVT equilibrium

2012-12-17 Thread Justin Lemkul
On 12/17/12 8:53 AM, Kieu Thu Nguyen wrote: Dear All, I'm practising the tutorial 2a (protein in water) in the MARTINI tutorial. After doing step 6 (Do a short energy minimization and position restrained simulation),i carry out running NVT equilibrium. But it appears the error in the terminal