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Electrostatics / apbs

Software for biomolecular electrostatics and solvation calculations
http://www.poissonboltzmann.org/
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!!! WARNING !!! APBS NOT available ! #201

Closed zhangyunjiang1 closed 2 years ago

zhangyunjiang1 commented 2 years ago

!!! WARNING !!! APBS NOT available !

  1. set up environmets and parameters: OK !

  2. pre-processe trajectory: OK !

  3. generate qrv file: OK !

  4. run MM-PBSA calculatons awk: line 593: function asorti never defined

I would like to ask about this problem. Calling APBA with gmx_mmpbsa will bring the above error message.

sobolevnrm commented 2 years ago

I am sorry but we are not the developers of the gmx_mmpbsa package and are not able to help you with this issue. Have you tried contacting the GROMACS mailing lists?