Add TIP5P-E water model
It's very easy, just add a new atom type (in OPLS-AA force-field):
opls_118E OW 8 15.99940 0.000 A 3.09700e-01 7.44752e-01 ; J. Chem. Phys. 120 (2004) 6085-6093
and change tip5p.itp to use opls_118E instead of opls_118.
The TIP5P-E model is supposed to correct the TIP5P model for use with Ewald summation instead of simple cut-off.
Added tip5pe water model to oplsa.
The model introduces a small modification to the tip5p model
to reproduce better experimental data for simulations using
Reference publication J. Chem. Phys. 120 (2004) 6085-6093.
#2 Updated by Jellby empty almost 7 years ago
I guess I could, but it is quite inconvenient to be forced to install all the source code (and I'd have to find out how to do it first) for just a simple addition. I think it would be much easier for a more regular developer to upload the change (I don't care about authorship).
By the way, I mean to copy the tip5p.itp file into a new one, and modify the new one, the current tip5p.itp file is OK.
#3 Updated by Roland Schulz almost 7 years ago
Sure it takes longer but only once. And it helps the core developers a lot because it allows you to fix any problems with it yourself. If I would upload it for you and someone points out problems with it, I would have to fix it or have to ask you to send me something which I then need to upload. So we usually don't have the time to add features unless they are uploaded to gerrit.