[gmx-users] TOP file question

Peter Eastman peastman at stanford.edu
Fri Mar 29 00:14:25 CET 2013


> 3. If gen-pairs is "yes", then generate parameters for all 1-2, 1-3, and 1-4 pairs for which we did not already find parameters in step 1 or 2 (regardless of whether or not a [pairs] line exists for a particular pair).

Or rather, generate an [exclusions] record for each 1-2 and 1-3, and a [pairs] record for each 1-4.

Peter


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