gromacs wrote:
Hi users:
I run pure water MD. I need to run different water models. How can i get
spce.gro, which means how can i get .gro of spce water?
How can i get .gro of TIP4P?
The answer to both of these questions can be found here:
http://www.gromacs.org/Documentation/How-tos/TIP3P_coordinate_file
If i select TIP4P water model, which force field should i select? you
know, i need .top, and .top should include force field.
If i select SPCE water model, which force field should i select?
Water models, in principle, are not force field-dependent. In theory you should
be able to use any of them.
I can find a spc216.gro, which is default solvent. I can use genbox to
generate a box of solvent (spc water). how can we use other solvent, so
we need to have the .gro of the solvent.
See the link above.
-Justin
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========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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