Hi Tom-- > > How much of an old style .inp file can be placed between the > xplor.command() in .py scripts? Does each .inp command need a > separate () or does the script just keep reading until the end of the > parentheses?
An example in eginput/PSF_generation/genModCircPep.py shows that you can place arbitrarily many XPLOR commands into the string argumeng of xplor.command() > We > are trying to place an Fe(II) ion ligated by His and Glu, with some > added water ligands for the metal. > Please let me know if you need further guidance. Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
