Hi,
I am working on converting the enforced rotation functionality into a proper MD module. While processing the required input .mdp parameters, I noticed that there doesn’t seem to be a built-in way to handle xyz vectors in initMdpTransform() and initMdpOptions() or did I miss that? I just need to read in a couple of three-component vectors, each given on a single line of the .mdp file like
vec0 = 1.0 0.0 2.3
Thanks in advance for any insights into this.
Carsten