Hi all,
I'm trying to extract the nonbonded interaction parameters for a whole system from the text dump generated by gmxdump (-s topol.tpr). I get it the relevant section is something like this: atnr=7 ntypes=50 functype[0]=LJ_SR, c6= 2.34487536e-03, c12= 4.69342376e-06 functype[1]=LJ_SR, c6= 2.94705760e-03, c12= 4.75720708e-06 functype[2]=LJ_SR, c6= 5.42534457e-04, c12= 3.83789740e-07 ... All is fine with that, except that I see nowhere the correspondence between the "functypes" and the nonbonded pairs. In principle, I assume the first n^2 functypes correspond to the interactions between the n atomtypes (7 in this case). But is there a guarantee that the nonbonded parameters are always listed first in the functypes (and, after them, there come the bonded parameters)? Thanks, Ignacio -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
