Comments (2)
mattwthompson
commented on June 7, 2024
GROMACS handles constraints in multiple & potentially strange ways - the MDP file exposes coarse options and some other files may allow more details. Might be tricky - @dotsdl has done some work with this in the past. For now my target with GROMACS stuff it to get the basics working with the MDP files.
The current toolkit implementation of constraints that are not between individuals bonds may or may not be weird for OpenMM reasons. It's not clear if OpenMM constrains the distance (if not specified in the constraint) between atoms (atoms 1 and 3 in a 1-2-3 angle) or the angles of the angle.
Implementations in other engines TBD.
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mattwthompson
commented on June 7, 2024
It seems like we've gone with 2)
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Related Issues (20)
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