Conffit.sh

Script for parameterizing single molecules using Paramfit and some other tools.

Starting from .mol2, .frcmod and conffit.in(input).

For help, type: ./conffit.sh -h

Functionalities

--Generation of conformations in 3 ways:

a) imposing $RANDOM values (-C option, and $genconf = random at input - default). $RANDOM generates a normal distribuition of values, so, probability of a value appear isn't iqual for all range (gaussian form);

b) imposing fixed values bettween a specific range (-C option and $genconf = fixeddt at input). Ensure values in all desired range, separated by a fixed value, given by (range of parameter to fit / nstructures);

c) from running a rigid PES scan in Gaussian (see example of input for gaussian);

--Run fitting in 2 ways:

d) fitting with paramfit, after running (in Gaussian) qm_inps generated in steps a) or b) (-F option);

e) fitting with paramfit, after running (in Gaussian) a rigid PES scan (-G option);

--Visualise structure quality with Scatterplots (-S option);

--Visualise torsional barrier profile (-T option);