Justin A. Lemkul wrote:
sreelakshmi ramesh wrote:
I am using gromos force field fotr my work and This force field's
files come filled
with LJ functions and now if i want to work with buckingham
potential i changed in default section of force field ffG34a21.itp
file but it gives me the follwing errors
ERROR 77 [file ffgmxnb.itp, line 144]:
Trying to add LJ (SR) while the default nonbond type is Buck.ham (SR)
I should also add that if you think you're using Gromos96 (although from
"ffG34a21.itp" it's not at all clear to me that you're using any legitimate form
of it - 43A1? 43A2? something else?), you're not. The "ffgmx" force field is a
modified form of Gromos87 that is antiquated and should not be used for new
simulations, as described in detail in the manual.
-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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