I've been playing with the "Automatic Port Selection and Reservoir Volumes at Specified Temperature" routines in version 3.72. I have a question about the functionality of "THRESH1" and "THRESH2 TEMPCRIT".
Are these variables functional in version 3.72? I haven't reviewed the code, but the documentation is fairly sparse on these variables. The other automatic port selection routines seem to work fairly well, but as far as I can tell these thresholds don't have any effect.
Thanks,
Derek
From the manual:
Volume of Reservoir at a Temperature Threshold
This feature is included in the file ‘w2_selective.npt’ in the last few lines of the input file. The lines that control this feature are shown below:
THRESH1 TEMPN
2
THRESH2 TEMPCRIT TEMPCRIT TEMPCRIT TEMPCRIT TEMPCRIT
1 10.0 10.0
2 12.5 12.5