wuxiao wrote: > Dear GMXers, > Recently, I has been performing coarse-grained MD simulations based > on the tabulated potentials using GROMACS. In the initialization, some > warnings are given as follows > /WARNING: For the 999 non-zero entries for table 0 in table_b0.xvg the > forces deviate on average 164% from minus the numerical derivative of > the potential/
This looks like your table has either wrong values or wrong formatting. It does have to have equal spacing between entries. > It proceeds untill at about 17 ns before it is interupted with some errors > /WARNING: 1-4 interaction between 148 and 151 at distance 13.125 which > is larger than the 1-4 table size 2.000 nm/ > I think the duartion time is long enough to equilibrated the system, > which is confirmed by the energy plot with time. Why it happens so? What > should I do to cope with this problem? Thanks a lot for any reply to Perhaps much of the table is fine, and the problem only arises when you get a force being looked up in an erroneous part. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
