Re: [gmx-users] Regarding time steps for calculation of Hydrogen Bond Dynamics

2018-03-21 Thread Mark Abraham
Hi, And doing the reading and planning for your data collection *before* collecting data is a really great strategy. Mark On Wed, Mar 21, 2018 at 8:44 AM Joe Jordan wrote: > Without knowing anything about your system this question is difficult to > answer. Yo should start by reading the litera

Re: [gmx-users] Regarding time steps for calculation of Hydrogen Bond Dynamics

2018-03-21 Thread Joe Jordan
Without knowing anything about your system this question is difficult to answer. Yo should start by reading the literature on your system or related systems and see what they do. On Tue, Mar 20, 2018 at 8:41 PM, Dilip H N wrote: > Hello all, > > I have run a simulation for 10 ns (0.001 * 100

[gmx-users] Regarding time steps for calculation of Hydrogen Bond Dynamics

2018-03-20 Thread Dilip H N
Hello all, I have run a simulation for 10 ns (0.001 * 1000 = 1 ps) and have saved the data for every 0.5 ps (nstxout= 500etc.,...) (which comes to 2 frames...). Since if i extract the trajectory in .gro format for the full simulation,it will be such a huge file, so i intended to ex