[gmx-users] Ryckaert Bellemanm-dihedral in OPLS-AA
Justin A. Lemkul
jalemkul at vt.edu
Mon Jul 26 01:16:10 CEST 2010
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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