VMD-L Mailing List

From: jrhau lung (jrhaulung_at_gmail.com)
Date: Fri Sep 30 2016 - 02:35:43 CDT

Dear VMD-I friends:
    Probably due to the homology based structure modeling, the outcome
protein structure contains many amino acids do not pass the VMD chirality
checkup and need to be manually correct them one by one. Is there a way to
update the psf and pdb file after several correction steps? Since a crash
in the MD structure optimization after chirality correction will make the
structure repairment work to be started all over again. Thanks!

sincerly,

Jrhau