search

TinkerTools / tinker

Tinker: Software Tools for Molecular Design
https://dasher.wustl.edu/tinker/
Other
130 stars 61 forks source link

Wrong number in oplsaa.prm file #152

Closed mircodaniel closed 4 months ago

mircodaniel commented 4 months ago

In the 435th and 445th line of oplsaa.prm file the last numbers are entered incorrectly: atom 383 20 OS "DiMe Phosphate CH3-O" 8 15.999 1 atom 393 20 OS "Me MePhosphonate CH3-O" 8 15.999 1

The last numbers have to be two instead of one.

jayponder commented 4 months ago

Thank you for the correction. In addition to the two atom types you mention (383 and 393), also atom type 388 should have two instead of one as the number of attachments.

This has been corrected in the master sources, and will appear in the next commit of Tinker. In the meantime, please just change these entries in your oplsaa.prm file.