Hehe, np. good that this was sorted out so easily. Victor
2012/9/25 ms <[email protected]>: > On 25/09/12 17:46, Victor Ruehle wrote: >> >> Oh, yea. Looking at the row numbers you plotted that seems to be the case >> :) > > > Indeed I checked and the potential converges nicely. Sorry for wasting your > time. Dammit, it's a bit I don't use tables in Gromacs and my memory was a > bit rusty. > > >> you can also check the votca potential tables: CG-CG.pot.new / >> CG-CG.pot.cur > > > Right, thanks. > > Sorry again and thanks, > Massimo > > >> Victor >> >> 2012/9/25 ms <[email protected]>: >>> >>> On 25/09/12 15:34, Victor Ruehle wrote: >>>> >>>> >>>> For me the tutorial seems to run smoothly so far. What worries me a >>>> bit in your case is the magnitude of the CG-CG potential. Could you >>>> please send your whole input folder where you run the simulation >>>> (excluding the step_???) directly to [email protected] ? >>> >>> >>> >>> Wait. I just suspect it was a dumb error on my part -namely, I was >>> probably >>> plotting the derivatives (force)? >>> >>> >>> >>> >>> -- >>> Massimo Sandal, Ph.D. >>> http://devicerandom.org >>> >>> -- >>> 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. >>> >> > > > -- > Massimo Sandal, Ph.D. > http://devicerandom.org > > -- > 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. > -- 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.
