Currently use a conversion script pNMRsim2SIMPSON to convert pNMRsim test inputs to SIMPSON. Not realistic to avoid use, but can make it simpler e.g. to use common spin system.
proc block differs differs in all SIMPSON functions starting with f.
Most common difference is moving proton_frequency from par to spinsys. It would make sense to accept proton_frequency in par since this fits with the logic of the par block, decoupling experimental parameter from spin system definition.
Currently use a conversion script
pNMRsim2SIMPSONto convert pNMRsim test inputs to SIMPSON. Not realistic to avoid use, but can make it simpler e.g. to use common spin system.proc block differs differs in all SIMPSON functions starting with
f.Most common difference is moving
proton_frequencyfrompartospinsys. It would make sense to acceptproton_frequencyinparsince this fits with the logic of the par block, decoupling experimental parameter from spin system definition.