Dear gromacs team,
I have recently converted a TIPS3P system (10k molecules) to a SWM4-NDP model.
As I followed the instruction as listed below, I find it hard for beginners like me to convert the water structure:
http://www.gromacs.org/Documentation/How-tos/Changing_a_3_Point_Water_Model_to_a_4_Point_Water_Model
Notwithstanding, after doing some reading and tinkering on the .gro file formatting, and tinkering, I have managed to convert TIPS3P water to SWM4-NDP models. I find this technique very useful, as I think I could probably save some computing time by having the first few ns of the equilibration of SWM4-NDP model done in a less expensive way (e.g. 3-point water model). It can be applied for other water models too, e.g. TIP3P to TIP4P and TIP5P conversions.
I have devised a short step-by-step note that I think might be useful to other gromacs users. This could also be a good opportunity to update the web page with more information?
Please let me know if this is okay, and I will send the notes as a doc. attachment?
Regards,
Kester
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