[gmx-users] Re: Re: Question about "nsttcouple"
alexzheng42 at gmail.com
Tue Jan 17 11:04:11 CET 2012
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?
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.
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