zhong qiang wrote: > Hi: > I want to constuct my .top file, In my molecular system four calcium > ions binding at four site, I use pdb2gmx make a top file, But there is > not topology information about calcium ions, I insert a distance > restraints in .top file, just like below: > [ distance restraints ] > ; ai aj type index type’ low up1 up2 fac > 1460 207 1 2 1 0.0 0.3 0.4 1.0 > 1460 208 1 2 1 0.0 0.3 0.4 1.0 > 1460 210 1 2 1 0.0 0.3 0.4 1.0 > 1460 229 1 2 1 0.0 0.3 0.4 1.0 > ......................... > > then I run > grompp -f fullmd_sol.mdp -c minimized_water.gro -p 1ckk.top -o fullmd.tpr > But error message present: > ERROR 1 [file "1ckk.top", line 9029]: > Invalid directive distance restraints > > Then I delete line [ distance restraints ]
!! That's a bit like a car mechanic telling you your car won't start because your battery is flat, and so you take it out and try again! > the error report: > Fatal error: > Incorrect number of parameters - found 4, expected 3 or 6. > > Could somebody tell me how to add a distance restraints correctly? Yep. The first step will be to spell it like it is in the manual... "distance_restraints" Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
