 ../
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ConstraintsMaker.java
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338
(17 years ago)
by duarte:
Initial commit of reconstruct script. Works only sometimes!! Some others doesn't run distgeom without apparent reason!
Throwing less exceptions in ConstraintsMaker
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PRMInfo.java
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335
(17 years ago)
by duarte:
Now ConstraintsMaker works also for multi atom contact types (BB and SC) and crosses (either BB/SC or any cross to a single atom contact type)
New file aapairsBounds.dat with values for aminoacid side chains distance lower and upper bounds taken from statistics of a set of pdb representatives
New in AAinfo: aapairs2bounds and changed getUpperBoundDistance, getUpperBoundDistance to accomodate aapairs2bounds
PRMInfo: now for amber "OXT" gets transformed into "O"
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TinkerError.java
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323
(17 years ago)
by duarte:
Moved tinker stuff to its own package
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TinkerRunner.java
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338
(17 years ago)
by duarte:
Initial commit of reconstruct script. Works only sometimes!! Some others doesn't run distgeom without apparent reason!
Throwing less exceptions in ConstraintsMaker
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