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August 31, 2016 15:39
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| import parmed as pmd | |
| parm = pmd.load_file("old.parm7") | |
| # suppose your H is 1st atom | |
| atom = parm.atoms[0] | |
| # add you stuff here | |
| atom.name = | |
| atom.type = | |
| atom.atomic_number = | |
| atom.charge = | |
| parm.save('new.parm7') |
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