[gmx-users] Re: Running Pull Code
schlesi at uni-mainz.de
Fri May 17 13:00:41 CEST 2013
The three steps (EM, NVT and NPT) are to equilibrate the system. How
much time these steps need depends on the system. But i would assume a
ouple of nanosecounds are sufficient for most systems. You could look
into the literature, how long other people equilibrate systems which are
similar to ours.
If the system is equilibrated, you an start to perform the pulling
simulation to obtain the individual structure for the later umbrella
Am 17.05.2013 07:46, schrieb gmx-users-request at gromacs.org:
> I have a system composed of POPC/peptide/water/ions. I aim to study ion conduction through the peptide using umbrella sampling.
> I built the system and ran EM, NVT, NPT successfully, but have not run md yet. I' d like to know if the system is required of passing a few nanoseconds md? Or I might be able to go to Umbrella Sampling straight after NPT?
> As I studied in Justin's tutorial, running pull code is done after some typical steps of every simulation ( EM, NVT, NPT). But I dont know if is correct generally for other systems as well?
> Would you please give me any suggestions?
> Thanks in advance.
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