Closed chrisjonesBSU closed 3 years ago
Added a line of code that removes the hydrogen atoms from the parmed structure. So, this occurs after the all atom system is typed. The mass of the system (and therefore density) is calculated with hydrogens before they are removed.
Added a line of code that removes the hydrogen atoms from the parmed structure. So, this occurs after the all atom system is typed. The mass of the system (and therefore density) is calculated with hydrogens before they are removed.