sumanth kumar wrote:
Dear all,
I had added RB dihedrals in ffoplsaabon.itp in the following way...
P O2 O2 O2 3 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 ; TPO
CT OS CT CT_2 3 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 ; TPO
CT_2 CT N C 3 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 ; TPO
N CT_2 HC HC 3 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 ; TPO
CT OS P O2 3 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 ; TPO
P OS CT CT_2 3 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 ; TPO
N CT_2 CT OS 3 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 ; TPO
CT CT_2 C O 3 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 ; TPO
CT CT_2 N HC 3 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 ; TPO
HC CT_2 CT OS 3 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 ; TPO
I dunno how to fill the co-efficient values. so i left it as zero. Will
there be any problem if i leave those values as such?? or i shud change
those values basing on any criteria???
Read the primary literature for the OPLS force field(s). There is a reason why
one must take care in deriving accurate parameters rather than filling out a
bunch of junk, crossing one's fingers, and hoping for good results.
-Justin
Please reply urgently.
Thanks in advance
sumanth
--
========================================
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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