[gmx-users] Re: Re: Question about "nsttcouple"

[Size Zheng]

Dear Mark,

Thank you for your quick reply. I mean if there is any way we can control the frequency for coupling the temperature if we still use GROMACS V4.0.7 on LINUX?

Many thanks,

Alex

On Jan 17, 2012, at 1:08 AM, gmx-users-request at gromacs.org wrote:

> 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.
> 
> Mark

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