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Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
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Parameterize QM changes charge #1000

Closed sfsdrake closed 3 years ago

sfsdrake commented 3 years ago

For an unprotonated, zero-charge 2-fluorohistidine, the command:

parameterize 2FH.orig.mol2 -ff CGenFF_2b6 --charge-type ESP --min-type None --no-dihed -o /ssd/param.esp

fails. It seems to initially see the charge as 0, but on the second pass through chgmult.py it is -1 resulting in:

_> File "/opt/miniconda3/lib//python3.7/site-packages/qcelemental/molparse/chgmult.py", line 485, in validate_and_fill_chgmult

c_final, fc_final, m_final, fm_final = reconcile(cgmp_exact_c, cgmp_exact_fc, cgmp_exact_m, cgmp_exact_fm)

File "/opt/miniconda3/lib//python3.7/site-packages/qcelemental/molparse/chgmult.py", line 475, in reconcile raise ValidationError(err)

qcelemental.exceptions.ValidationError: Inconsistent or unspecified chg/mult: sys chg: None, frag chg: [-1.0], sys mult: None, frag mult: [1]_

The same command with --environment PCM added succeeds.

sfsdrake commented 3 years ago

2FH.orig.txt psi4.log