Accese charge, sigma and epsilon from system C++ object
Posted: Thu Apr 14, 2016 7:50 pm
Hi,
I'm writing my C++ application with OpenMM C++ API. Given a system object, what's the easiest way to get the values of charge, sigma, and epsilon for all the particles?
The method I'm using is first getting the force from system, finding out which force is non bonded force and the non-bonded force object has a method called getParticelParameters(). The tricky thing of doing this is to figure out which force index is nonbonded force. Now I'm using force group num 6 and assuming the non bonded force's force group num is always 6. Is this true? I also try to find if there is an enumeration type defining force group numbers and couldn't find it.
Xinqiang Ding
I'm writing my C++ application with OpenMM C++ API. Given a system object, what's the easiest way to get the values of charge, sigma, and epsilon for all the particles?
The method I'm using is first getting the force from system, finding out which force is non bonded force and the non-bonded force object has a method called getParticelParameters(). The tricky thing of doing this is to figure out which force index is nonbonded force. Now I'm using force group num 6 and assuming the non bonded force's force group num is always 6. Is this true? I also try to find if there is an enumeration type defining force group numbers and couldn't find it.
Xinqiang Ding