New features in version 1.4

In addition to bug fixes, there are two new features in NAMD version 1.4: a safety margin violation check and a new switching function.

NAMD now checks for safety margin violations at each timestep. Each atom's position is compared to its position at the beginning of the current cycle, and if the atom has moved a distance which exceeds half of the safety margin, then a report is made. This new feature alerts the user of a possible degradation in accuracy. It can be enabled or disabled with the configuration parameter plMarginCheck (page ). The default is to have checking disabled.

The new switching function is obtained by setting the configuration parameter longSplitting to c1. It implements the switching method described in [7].