Hi Hengameh
Below, my TFE.gro (with the atom names for CHARMM Cgenff) i used it previously
for md. You can easely translated in others ff you use
9
1TFE O1 1 0.397 1.386 1.484 0.4892 -0.3653 -0.3242
1TFE HO1 2 0.446 1.346 1.557 0.8382 -0.5070 -0.6322
1TFE H11 3 0.334 1.332 1.295 1.2033 -0.8553 -0.5343
1TFE H12 4 0.436 1.209 1.380 2.6521 2.1877 0.2597
1TFE C1 5 0.355 1.285 1.393 0.0000 -0.4118 -0.0512
1TFE F21 6 0.186 1.128 1.352 0.1711 -0.0500 0.0270
1TFE F22 7 0.117 1.302 1.447 -0.1931 0.5088 -0.2066
1TFE F23 8 0.235 1.159 1.557 0.0214 0.0727 -0.2415
1TFE C2 9 0.224 1.222 1.439 -0.3522 0.2823 -0.0958
and the TFE.pdb file used to obtain the gro file above
ATOM 1 O1 TFE 1 1.9123 -0.2235 0.0000
ATOM 2 HO1 TFE 1 2.7589 0.2000 0.0000
ATOM 3 H11 TFE 1 0.9282 1.3623 -0.8827
ATOM 4 H12 TFE 1 0.9282 1.3623 0.8827
ATOM 5 C1 TFE 1 -0.4189 0.0062 -0.0000
ATOM 6 F21 TFE 1 -1.4055 0.8930 -0.0000
ATOM 7 F22 TFE 1 -0.5650 -0.7556 -1.0660
ATOM 8 F23 TFE 1 -0.5650 -0.7556 1.0660
ATOM 9 C2 TFE 1 0.9031 0.7318 -0.0000
Hope it helps
Stefane
<<winmail.dat>>
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