[gmx-developers] pdb2gmx, -water option, and non-standard models

[Joshua L. Phillips]

Hi All,

pdb2gmx is a great tool and I really like the flexibility to specify
different forcefields using the -ff option (great for scripting)!

However, when selecting water models, I was recently disappointed that
the water selection option (-water) was an enumeration because it lacks
the flexibility to test novel water models. For instance, even a highly
regarded model like "tip4pew" isn't specified in the enumeration.

Maybe the -water option could be changed to a string (similar to -ff) in
order to allow easy selection of "non-standard" water models? I am not
familiar with the technical issues that might need to be addressed, so
this is just a humble suggestion.

Thanks!

-- 
Joshua L. Phillips
Ph.D. Candidate
School of Engineering
University of California, Merced

Email: jphillips7 at ucmerced.edu
Phone: (209) 723-0921