[gmx-users] Urey-Bradley constant in CHARMM to GMX

[Mr Bernard Ramos]

The Urey Bradley constant in CHARMM is expressed in units of kcal per (mol squared angstrom). However, in the Gromacs manual in Table 5.5, it is expressed in kJ/mol. How do we convert the constant from kcal per (mol squared angstrom) to kJ/mol in gromacs. Could gromacs have been expressing this constant in kJ per (mol squared nanometers) rather than in kJ/mol.
 
Thanks,
 
Bernard
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