Dear all,

I am using Forcite Plus modules. I need to do a sequence of MDs and some changes between them. For example 10 times (NumberOfSteps ) then a little bit change in model and 10 times else. I need to assign final velocities of former MD to the new MD. I did that in several ways but always the initial temperature of each segment is the same as the first iteration not former segment. This means that it always uses the same initial velocities. On the other hand when for example I run a MD for 500 iteration, the results is different by two 250 steps sequentially and using current velocities.

One of the methods I used to assign the final velocities to the next MD bring here it used in a loop.

Modules->Forcite->ChangeSettings([ InitialVelocities=>"Current”, AppendTrajectory=>"Yes",TrajectoryFrequency=>1 ,WriteVelocities=>"Yes"]);

\$results2 =Modules->Forcite->Dynamics->Run(\$doc, Settings(NumberOfSteps => \$iterno)

\$results2->Trajectory->CurrentFrame = \$results2->Trajectory->EndFrame;

\$doc=\$results2->Trajectory;

It will be appreciated if anybody can make a suggestion.

Regards

Saeed