Example procedures in molecular modelling
نویسندگان
چکیده
The force field used was MMF94s, without any solvent treatment. A constant dielectric of 1.0 was employed for the electrostatic treatment, whereas the charges were assigned by the force field (Fig. 1). Moreover, an extended non-bonded cut-off was set, for taking into account the best maximum distances over which hydrogen bonding, Van der Waals and electrostatic contributions to the molecular potential energy were evaluated. The cut-off distances are 4Å for hydrogen bonding, 7Å for Van der Waals and 12Å for electrostatics.
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