Solvent class compatible with multiple topologies
martimunicoy opened this issue · comments
Description
When PELE reads the solvent parameters for OBC, it expects to find them arranged by residue name for all non standard residues. Currently, the Solvent class, which is the responsible of creating the parameter files for the solvent, only allows to generate the file for a single residue. In case we are working with a system with multiple non standard residues, this will be a serious limitation.
Solution
Change the implementation of the Solvent class to make it compatible with multiple topologies.
Support
Files containing a system with multiple non standard residues and the solvent parameter file that is expected to be achieved.