Re: [gmx-users] Topology and force fields

Gareth Tribello wrote: Hello I think what you have been told is wrong. You need to include both "ffcharmm27.itp" and "tip3p.itp" as the atomtypes in your tip3p.itp will That is exactly what was in the original topology, no problem there. There are no [atomtypes] in tip3p.itp; these are

Re: [gmx-users] Topology and force fields

Hello I think what you have been told is wrong. You need to include both "ffcharmm27.itp" and "tip3p.itp" as the atomtypes in your tip3p.itp will otherwise not be defined. There is an easy way to check though - take out the include ffcharmm27.itp and try to run grompp on your new topology. My b

[gmx-users] Topology and force fields

Hello all, Below are the contents of a water1.top file that I used to simulate 2000 molecules of TIP3P water (NPT). I made this topology file according to the pattern on page 114 of the manual (topology for Urea in water). My diffusion coefficient, viscosity and radial distribution functi