Closed jhmlam closed 2 years ago
Thanks for reporting this!
The phosaa14SB.xml
force field is intended to be used with ff14SB.xml
, which provides the CX
and other atom types.
Can you try changing
forcefield = ForceField(
DIR_Openmmforcefield + 'amber/ffxml/phosaa14SB.xml'
)
to
forcefield = ForceField(
DIR_Openmmforcefield + 'amber/ffxml/ff14SB.xml',
DIR_Openmmforcefield + 'amber/ffxml/phosaa14SB.xml'
)
to see if that helps?
Also, you shouldn't need to specify the directory if you have installed openmmforcefields
via the conda or Python package. If you have done so, this should work:
forcefield = ForceField('amber/ff14SB.xml', 'amber/phosaa14SB.xml')
since it should auto-search the paths using the plugin support.
Yes, it works. Thank you! (I should have used compatible ff14SB rather than ff99SB)
Dear Team,
First of all, thank you for taking efforts in reproducing a forcefield for phosphorylation. When I try to access phosaa14SB.xml through the following commands, it throws a KeyError for "CX"
The error seems to be resolved by defining the mass of the following atomtypes in the xml
Could you please confirm the correctness?
Thanks.