Project

General

Profile

Bug #2604

Updated by Kevin Boyd over 1 year ago

gmx msd results in a bunch of nans. The first value (lag = 0, so msd=0) is fine, as is the second. From the third on are nan.

Reproduced with multiple option combinations, with different systems on different machines. Release 2018 is fine.

Uploaded an example of a cg water system. gmx msd -f topol.xtc -s topol.tpr

Back