| Detailed description |
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Currently, the "SA" component of GBSAOBCForce is an implementation of the ACE solvent model without any user-specifiable parameters. This behavior is undesirable, as the number of users or papers published with this particular treatment of implicit solvent is so small as to be irrelevant. Instead, users and developers should be offered more flexibility in combining a GB treatment of choice (e.g. OBC) with a treatment of the nonbonded/dispersion forces (such as ACE, LCPO surface area [as in Amber's sander], or the EEF1-like dispersion treatment from AGBNP). As a first step, the ACE component should be split out as a separte force component from the OBC GB component. |
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