Hi everybody,
I've been using the following input file to dump atomic fluctuation to file.
trajin mdcrd
rms first mass
atomicfluct out back.apf .C, CA, N byatom
This works. However when I try to fit to the average structure
trajin mdcrd
rms average.pdb
atomicfluct out back.apf .C, CA, N byatom
ptraj complains of syntax error.
The reason that I'm trying to fit to the average structure is given in the AmberTools manual "perform an RMS fit to the average structure (best) or the first structure (see rms) prior to this calculation"
Any suggestions how to handle this error would be most helpful
Good weekend to all
George
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Mar 24 2012 - 14:30:03 PDT
