On 6/6/13 11:52 AM, Nilesh Dhumal wrote:
I checked the line number in .top file. Its not reading any dihedral
parameter defined in .itp file.
Well, if it's not reading parameters, then that explains the error that tells
you there are no parameters defined.
-Justin
On 6/6/13 9:22 AM, Nilesh Dhumal wrote:
Hello,
I am getting "No default Ryckaert-Bell. types" error for grompp.
I have define all this parameter in .itp file
Here is .itp file
; For parameters see J. Phys. Chem. A. 2002, 106, 1074-1080
; Derived from parsing of runfiles/alat.top.orig
;[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
;1 3 yes 0.5 0.5
; comb-rule 3 is square-root sigma, the OPLSAA version
[ atomtypes ]
; full atom descriptions are available in ffoplsaa.atp
; name bond_type mass charge ptype sigma epsilon
opls_124 S 16 32.06000 0.312 A 3.56000e-01
1.65268e+00 opls_125 O 8 15.99940 -0.556 A
2.93000e-01 1.17152e+00 opls_126 CT 6 15.03500 -0.148 A
3.81000e-01 6.69440e-01 opls_140 HC 1 1.00800 0.090
A 2.50000e-01 1.25520e-01
[ bondtypes ]
; i j func b0 kb
S O 1 0.1530 225936.0
S CT 1 0.1800 100416.0
CT HC 1 0.1110 134724.8
[ angletypes ]
; i j k func th0 cth
CT S CT 1 95.0 142.256
CT S O 1 106.75 330.536
S CT HC 1 111.3 192.8824
HC CT HC 1 108.4 148.532
[ dihedraltypes ]
; i j k l func coefficients
; OPLS Fourier dihedraltypes translated to Gromacs Ryckaert-Bellemans
form
; according to the formula in the Gromacs manual.
CT S CT HC 3 1.35352 4.06057 0.00000
-5.41410
0.00000 0.00000 ; sulfide all-atom
O S CT HC 3 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 ; small ring
Why I am getting this error.
Apparently grompp is failing to find some needed parameter. You should
get a
line number in the topology where this is occurring, which will allow you
to map
back the atoms involved.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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