The biology/babel port does not produce sensible mm3 files. In some cases it produces wrongly formatted files. This patch does the following: - Add MDERIV variable for optimization termination and set it to energy change by default. This is appropriate for the criterion tolerance value that is written out by default. Previously, the average movement option was set with the energy change tolerance value. - Set NCONST to 1 so that optional parameters can always be read in. This is a more sensible default. - Add KFIXTYP for atom type checking, leave at default of 0 for checking to occur. - Add ISPEED variable for fast optimization of crude structures. Leave off by default. - Change METHOD to 0 because this is a more sensible default. - Fix the formatting of the x,y,z coordinates. Previously, numbers greater than 10 would overflow the field. - Bump ${PORTREVISION}
State Changed From-To: open->closed Commited, thanks!