Changeset ae0078

Timestamp:

May 30, 2008, 10:44:15 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

bdba3c

Parents:

328544

Message:

CalculateMD(): extra CalculateForce() only done in DoPerturbation case

File:

• pcp/src/run.c (modified) (1 diff)

pcp/src/run.c

@@ -1782 +1782 @@
     OutputIonCoordinates(P, 1);
   }
-  if (I->StructOpt && !OuterStop) {
+  if ((I->StructOpt) && (!OuterStop) && (R->DoPerturbation)) { // do one last perturbation if desired calculation
     I->StructOpt = 0;
     OuterStop = CalculateForce(P);