[gmx-users] Question about "nsttcouple"

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jan 17 09:58:57 CET 2012

On 17/01/2012 7:53 PM, Size Zheng wrote:
> Dear All,
> We are doing a simulation for ice melting in Efield with thermostat, and we would like to control the frequency for coupling the temperature by setting "nsttcouple". But we always received a warning said it was a unknown parameter during "grompp" in GROMACS V4.0.7 on LINUX. I also tried it by GROMACS V4.5.4 on my MAC OS, it was done successfully. Unfortunately, our HPC uses GROMACS V4.0.7, so it is a problem for us.

Functionality changes from version to version, and you are observing 
that here.

> Is there anything we did incorrectly? Any suggestions?

Install a more recent version. It's (much) less than an hour's work for 
an experienced sysadmin, and runs faster as well.


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