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

Justin Lemkul jalemkul at vt.edu
Thu Oct 11 05:13:34 CEST 2012

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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