[gmx-users] .n2t file for the CHARMM forcefield

[Justin Lemkul]

On 10/10/12 11:11 PM, Elie M wrote:
>
> Ok. This means that I have to form the .n2t file for the CHARMM field as it is required by x2top. For the OPLSAA field the format was:
> "C    opls_157    0.000	12.011	4    H 0.108   H 0.108   H 0.108   C 0.150C    opls_158    0.000  12.011	4    H 0.108   H 0.108   C 0.150   C 0.150............"
> How does this become in CHARMM? Shall we keep the atom names and change the oplsaa into atom types like CE1, CD,.....and keep the rest fixed?
>

The charges will be different and perhaps the bond lengths will be different.

-Justin

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Justin A. Lemkul, Ph.D.
Research Scientist
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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