request for gen_vel to work with multiple temperature coupling groups at different temperatures
The output of grompp from v4.5.5 suggests that gen_vel only uses the first value given, although there is no error if multiple temperatures are listed. i.e. if I supply two temperatures to gen_vel, then I only get one message "Velocitied were taken from a Maxwell distribution at X K, where X is the first listed temperature.
Perhaps this is just an output issue with grompp. I was using the sd integrator.
#2 Updated by Teemu Murtola over 6 years ago
Is this a bug report about grompp silently accepting and ignoring some extra invalid input values (as the description suggests), or a request for it to actually do something with those values (like the title and the type suggest)?
If it is a bug report, then 5.0 could be the proper target version (and the type and title should be fixed). If we move to use the C++ options mechanism for parsing mdp options, this would likely get fixed more or less automatically.
#3 Updated by Chris Neale over 6 years ago
This post was intended as an enhancement request. I did note a bug here, and that bug should probably be fixed, but I am not sure how useful it is to allow multiple temperature coupling groups and not allow multiple temperatures for velocity generation, so simply noting that the extra values are not used doesn't solve much beyond ensuring that the user knows what they are getting.
Please feel free to modify this into a bug or feature request as you see fit.