Chih-Ying Lin wrote:
HI
Here are the links.
Water model => amber port to gromacs
http://www.gromacs.org/pipermail/gmx-users/2007-June/027817.html
http://www.gromacs.org/pipermail/gmx-users/2007-June/027823.html
http://www.gromacs.org/pipermail/gmx-users/2007-June/027840.html
The two steps are shown on the above links.
1. #include ffamber_tip*p in the .top file
2. include an #ifdef_FF_AMBER statement in tip*p.itp
Should I also #include ffamber99.itp in the .top file?
You always have to call the force field at the beginning of your .top, or else
grompp will not know which parameters to apply to the atoms in your system. I
would suggest a thorough read of Chapter 5 in the manual for how all of this works.
-Justin
Thank you
Lin
Chih-Ying Lin wrote:
Hi
Water model => amber port to gromacs
The two steps are shown on the archive.
1. #include ffamber_tip*p in the .top file
2. include an #ifdef_FF_AMBER statement in tip*p.itp
If you want others' opinions for free, please provide links - and test
them first to see that you've linked to the content, and not some
wrapper page/frame! :-)
Should I also #include ffamber99.tip in the .top file?
"tip" does not equal "itp" :-)
Mark
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
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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