Jia Haitao wrote:
Hello, everyone
In gromacs user manual 6.7, they form non-bond potentials using table
files, What should I do if I want to use a new *Bond* potential?
The new bond potential combines two harmonic bond
potentials, Vb(r)=0.5K1(r-b1)^2+0.5K2(r-b2)^2. The first part is a
standard harmonic potential.
Besides, according user manual 5.7, there is 10 function types in table
5.5. How can I use the 8th and 9th type? Is there some examples? .
All the information related to what you want to do is in the manual, section
4.2.13. Per the caption of Table 5.5, bond type 8 will be used to generate
exclusions (when running grompp); presumably type 9 will not. Hopefully someone
will correct me if I'm wrong here.
-Justin
--
*/
Jia Haitao
State Key Laboratory of Polymer Physics and Chemistry
Changchun Institute of Applied Chemistry
Chinese Academy of Sciences
Changchun 130022, CHINA
/*
--
========================================
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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