[gmx-users] OPLS atom types for THF simulations

[André Farias de Moura]

Dear Jussi,
try out this one (it works for me)
best regards,
Andre


; THF topology - OPLS-AA forcefield
[ moleculetype ]
; name  nrexcl
  THF      3

[ atoms ]
; nr   type   resnr   residue   atom   chgnr
  1  opls_180    1     THF       O1      0
  2  opls_182    1     THF       C2      0
  3  opls_185    1     THF       H3      0
  4  opls_185    1     THF       H4      0
  5  opls_182    1     THF       C5      0
  6  opls_185    1     THF       H6      0
  7  opls_185    1     THF       H7      0
  8  opls_136    1     THF       C8      1
  9  opls_140    1     THF       H9      1
 10  opls_140    1     THF       H10     1
 11  opls_136    1     THF       C11     2
 12  opls_140    1     THF       H12     2
 13  opls_140    1     THF       H13     2

[ bonds ]
;  i   j type
   1   2   1
   1   5   1
   2   3   1
   2   4   1
   2   8   1
   5   6   1
   5   7   1
   5  11   1
   8   9   1
   8  10   1
   8  11   1
  11  12   1
  11  13   1

[ angles ]
;  i   j   k type
   2   1   5   1
   1   2   3   1
   1   2   4   1
   1   2   8   1
   3   2   4   1
   3   2   8   1
   4   2   8   1
   1   5   6   1
   1   5   7   1
   1   5  11   1
   6   5   7   1
   6   5  11   1
   7   5  11   1
   2   8   9   1
   2   8  10   1
   2   8  11   1
   9   8  10   1
   9   8  11   1
  10   8  11   1
   5  11   8   1
   5  11  12   1
   5  11  13   1
   8  11  12   1
   8  11  13   1
  12  11  13   1

[ dihedrals ]
;  i   j   k   l type
   1   2   8   9   3
   1   2   8  10   3
   1   2   8  11   3
   1   5  11   8   3
   1   5  11  12   3
   1   5  11  13   3
   2   1   5   6   3
   2   1   5   7   3
   2   1   5  11   3
   2   8  11   5   3
   2   8  11  12   3
   2   8  11  13   3
   3   2   1   5   3
   3   2   8   9   3
   3   2   8  10   3
   3   2   8  11   3
   4   2   1   5   3
   4   2   8   9   3
   4   2   8  10   3
   4   2   8  11   3
   5   1   2   8   3
   5  11   8   9   3
   5  11   8  10   3
   6   5  11   8   3
   6   5  11  12   3
   6   5  11  13   3
   7   5  11   8   3
   7   5  11  12   3
   7   5  11  13   3
   9   8  11  12   3
   9   8  11  13   3
  10   8  11  12   3
  10   8  11  13   3

[ pairs ]
;  i   j type
   1   9   1
   1  10   1
   1  11   1
   1   8   1
   1  12   1
   1  13   1
   2   6   1
   2   7   1
   2  11   1
   2   5   1
   2  12   1
   2  13   1
   3   5   1
   3   9   1
   3  10   1
   3  11   1
   4   5   1
   4   9   1
   4  10   1
   4  11   1
   5   8   1
   5   9   1
   5  10   1
   6   8   1
   6  12   1
   6  13   1
   7   8   1
   7  12   1
   7  13   1
   9  12   1
   9  13   1
  10  12   1
  10  13   1

~
~






> Hi,
>
>
> I noticed that Jorgensens' group has done tetrahydrofuran (THF)
> simulations with OPLS-AA. However, I haven't been able to figure out the
> correct atom types & charges from the GROMACS topology files, by
> googleing or from Jorgensen's papers. If someone could send me a working
> THF OPLS-AA topology I'd very much appreciate it.
> --
> ------------------------------------------------------
> Jussi Lehtola, FM, Tohtorikoulutettava
> Fysiikan laitos, Helsingin Yliopisto
> jussi.lehtola at helsinki.fi, p. 191 50632
> ------------------------------------------------------
> Mr. Jussi Lehtola, M. Sc., Doctoral Student
> Department of Physics, University of Helsinki, Finland
> jussi.lehtola at helsinki.fi
> ------------------------------------------------------
>
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&*&*&*&*&*&*&*&*&*&*&*&*&*&*&*&*&*&
Prof. Dr. André Farias de Moura
Departamento de Química
Universidade Federal de São Carlos
São Carlos - SP - Brasil
tel. 16-3351-8090
&*&*&*&*&*&*&*&*&*&*&*&*&*&*&*&*&*&