For computational efficiency, there can only be one shake fix defined in a
simulation...
what does above limitation refer to exactly?...does it mean that we can't put
the same fix shake in a loop to run over all small clusters?
Thank you.
Chetan
If you read the doc page for fix shake, you can define one
fix shake command to constrain many bonds, clusters, molecules, etc.
E.g. all the waters in your system.
Steve