Hi All,

I'm working with DS 2,5.

I set Dynamic equilibration (after a Dynamic heating) with the following parameters:

Steps 3000

Time step 0,001

Target temperature 300

Adjust velocity frequency 50

Save results frequency 100

Implicit solvent model GBIM

When it finished running I looked at Data Table

I get 50 conformation and steps were numbered in a strange way.

From 100 to 2000 then from 100 to 3000 (100...2000   100....3000).

According to these values time was going from 0,1 to 2 and from 0,1 to 3

Are there any mistakes? Why is not numeration steps going from 100 to 3000 as I expected?

I've tried to set steps to 1000 and  I get  steps going from 100 to 2000 and then from 100 to 1000.

The result of the dynamic heating was a dsv file with well numbered 2000 conformations .

I select the last conformation before running equilibration.

How can I use one conformation of the dsv obtained from heating,as input for dynamics equilibration?

Is it right to use the entire dsv, with all conformations, as input for dynamics equilibration?

I suppose it is right to use the conformation when equilibrium is reached.

How can I fix it?

Thank in advance