[gmx-users] Urey-Bradley constant in CHARMM to GMX
Mr Bernard Ramos
bgrquantum at yahoo.com
Wed Apr 27 07:16:46 CEST 2011
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.
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