Hi Last days I run relative entropy tutorial, using votca 1.3, in spce water model After several days in my PC, finally the cg don't converge.
step 300 done, needed 1083 secs Doing convergence check: default Iterations are not converged, going on My question is , this happens because a convergence of 0.001 is to small, or because numerical errors in my software or because the number of configuration to average is too low , 50 ? or something else. Thanking in advance by your help Best Regards Marc -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
