Hey Sebastian thanks for the explanation.. yeah I just realised it should have been mailed to Gromacs mailing list rather than VOTCA.
cheers sikandar On Wed, Nov 24, 2010 at 3:21 AM, Sebastian Fritsch < [email protected]> wrote: > Hi Sikander, > > > this is actually a gromacs question and should be on the gromacs list :-) > Anyway, I think gromacs takes the forces as they are from the table (an > interpolates for intermediate values) for the simulation, which is why your > struct. properties do not change. Your total potential energy however is > probably wrong. Also you should see a warning at the beginning of the > simulation if your force deviates from the potential given in the table. > > > Cheers > Sebastian > >> Hi >> >> I have a doubt regarding use of table in CG MD Simulations. When one uses >> table for pair potentials to perform Coarse-Grained MD simulations in >> Gromacs, one specifies potential as well as force values in table. Does >> Gromacs actually use the force values from the table or it just uses >> potential values and then differentiate it to compute force on its own? >> >> This may sound weird question, but I have lately observed that, if I >> change the forces in table keeping the potential values to be the same, I >> get the same structural properties such as density profile in nano-channel. >> >> thanks >> sikandar >> -- >> 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] <votca%[email protected]> >> . >> For more options, visit this group at >> http://groups.google.com/group/votca?hl=en. >> -- >> This email was Anti Virus checked by Astaro Security Gateway. >> http://www.astaro.com >> > > -- > 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] <votca%[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.
