[EXTERNAL] Re: GCMC question

[Crozier_Paul_S]

Unless you’re trying to run a hybrid MD/GCMC simulation, you won’t need that “fix nvt” command, so you can delete it.

Make sure you have the RIGID package installed, or else you won’t be able to use shake.

If you’ve given the commands correctly, fix GCMC and fix SHAKE should work together in a hybrid MD/GCMC simulation. If that doesn’t work for you, one alternative is that you can insert the molecules using fix GCMC, then unfix GCMC, then do MD with shake.

Paul

[akohlmey]

Unless you’re trying to run a hybrid MD/GCMC simulation, you won’t need
that “fix nvt” command, so you can delete it.

Make sure you have the RIGID package installed, or else you won’t be able
to use shake.

​you cannot use fix shake on linear molecules. the solution for 180 degree
angles​ is divergent.