Hi, > Is there any limit on number of frames per block? Does increasing > frames/block improves the accuracy? > What is the suggested value of error in .force file for convergence > criteria? Also, what is this error exactly? I mean, how is it computed?
For the examples we tried (spc/e water, methanol, propane, hexane, some other similar stuff) ratio frames/block did not play a role. The resulting potentials were perfectly on top. There is no limit on number of frames per block in VOTCA, except this obvious one (Number of frames per block < number of frames in your trajectory). But if you take too many frames, the equations might become unstable. And inverting those huge matrices is very time consuming. My feeling is that 5 frames per block * 100 blocks is better than 100 frames per block * 5 blocks. To see, if the results are converged or not, I would suggest you to double your trajectory and run csg_fmatch again, and then compare the results. Error is just a standard deviation of the average. cheers, Sasha -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
