2017-02-27 13:35 GMT-07:00 Bijay Shrestha <bijay.shres...@selu.edu>: > Hi there, > I had obtained bonded tabulated potentials for our study molecule using > csg_boltzmann. Then using the tables of bonded potential, I am working on > the non-bonded interaction using csg_inverse. For this, I have edited the > settings.xml and grompp.mdp, topol.top of propane tutorial for our system. I > compared my files with the propane systems files for ibi run. However, when > I ran the csg_inverse --options settings.xml, it terminates > (prints"Terminated") without any error message or inverse.log. Could you > help me answering what could I have been missing? 1.) Does the original tutorial work? (If not it might be a computer system issue). 2.) Make sure your settings.xml is a valid xml, check that with $ xmlwf settings.xml 3.) Run csg_inverse in debug mode: $ csg_inverse --debug --options settings.xml
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