Lara Bunte wrote:
Hi
I have three questions:
1.)
If you create a .rtp file in your force field folder (I use charmm27) you
have a block [ dihedrals ] with the structure
[ dihedrals ]
atom1 atom2 atom3 atom4 phi0 cp mult
What is cp and what is mult?
Force constant (I believe) and multiplicity.
2.)
In the [ impropers ] block you have
[ impropers ]
atom1 atom2 atom3 atom4 q0 cq
What is q0 and cq?
Equilibrium angle and force constant.
3.) Out of a supporting information of a paper I have the information
"improper dihedral angles" I have the four atoms and force constants and
equilibrium angles. What is the syntax for thin in my .rtp file? Do I use [
dihedrals ] or [ impropers ] block or how do I write my Information in
gromacs in my rtp. file?
In an .rtp file, you use [dihedrals] for dihedrals and [impropers] for improper
dihedrals - in ffbonded.itp you would specify parameters for the impropers
within a [dihedraltypes] block and specifying the correct function type for the
interaction.
-Justin
--
========================================
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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