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Amber Lipid21 two 1-4 scaling error #291
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@peastman : Does the |
@gohdavid : In the meantime, you can still set up your system in AmberTools LEaP and read it into OpenMM via AmberPrmtopFile! |
It requires using a script to postprocess the exceptions. See the discussion and sample code in ParmEd/ParmEd#1136 and ParmEd/ParmEd#1149 |
I wanted sphingomyelin parameters from Amber Lipid21 and couldn't find an ffxml online. I tried converting it using
convert_amber.py
, but ParmEd returned an error due to having two different scnbs:NotImplementedError: Cannot currently handle mixed 1-4 scaling: 1-4 eel [1.2] 1-4 vdw [2.0, 6.0]
From
$AMBERHOME/dat/leap/parm/Lipid21.dat
:Looking through #156 and ParmEd/ParmEd#1136 it seems like there was a fix for this when there's only one non-unity scnb.
I think it would be neat to implement Lipid21 in OpenMM and was wondering what needs to be done to implement two 1-4 scalings in OpenMM.
Or, in case anyone knows of an ffxml for Lipid21, could you share it with me, please?
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