Dear Xavier, GMX users, Xavier Periole wrote: > One other thing. In the CG FF the time step is considered as part of the > force field. Meaning that you should not play with it too much. > 0.04-0.02 ps is the actual range where the force field is considered > to reproduce experimental values of various quantities used for > paraameterization of the FF. Outside this range you change the balance > between the different terms and thus would alter the quality of the FF. Can you elaborate on this a bit? Surely if one changes the temperature, pressure, compressibility, threshold distances etc., one doesn't necessarily reproduces the experimental results. Too long timesteps may also cause a problem. But why would it be wrong to use a shorter time step here?
Ran. _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
