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Is your feature request related to a problem? Please describe.
The principal axes of the system are not aligned to the coordinate axes prior to the box generation and solvation.
It would be great to have the option (maybe for the BSS.Solvent.solvate function) to perform the alignment prior to solvation.
Describe the solution you'd like
This can be done with the gromacs command:
gmx editconf -f input.gro -princ
or with leap using the commands:
system = loadPdb input.pdb
center system
alignAxes system
Describe alternatives you've considered
I cannot see other alternatives. I think that the gromacs command line would be easier to implement also because BSS already uses gromacs for solvation.
The text was updated successfully, but these errors were encountered:
Is your feature request related to a problem? Please describe.
The principal axes of the system are not aligned to the coordinate axes prior to the box generation and solvation.
It would be great to have the option (maybe for the BSS.Solvent.solvate function) to perform the alignment prior to solvation.
Describe the solution you'd like
This can be done with the gromacs command:
gmx editconf -f input.gro -princ
or with leap using the commands:
system = loadPdb input.pdb
center system
alignAxes system
Describe alternatives you've considered
I cannot see other alternatives. I think that the gromacs command line would be easier to implement also because BSS already uses gromacs for solvation.
The text was updated successfully, but these errors were encountered: