hi <br><br>When i was looking for "rtp data" of glucose in the ffG43b1.rtp. it seemed to have one.but i find that the number of O atom is not right as it should be six yet five in the file. otherwise, i was also confused to the atom type "+N" found<br>in [bonds] section and i couldn't find it in "ffG43b1.atp" and "ffG43b1nb.itp" file.<br>the "rtp data" of glucose in the ffG43b1.rtp showed as follow!<br> [ GLCA ]<br> [ atoms ]<br> C1 CH1 0.400 0<br> O5 OA -0.360 0<br> C5 CH1 0.160 0<br> C6 CH2 0.150 1<br> O6 OA -0.548 1<br> H6 H 0.398 1<br> C2 CH1 0.150 2<br> O2 OA -0.548 2<br> H2 H 0.398 2<br> C3 CH1 0.150 3<br> O3 OA -0.548 3<br> H3 H 0.398 3<br> C4 CH1 0.160 4<br> O4 OA -0.360 4<br> [ bonds ]<br> C1 O5 gb_19<br> C1 C2 gb_25<br> O5 C5 gb_19<br> C5 C6 gb_25<br> C5 C4 gb_25<br> C6 O6 gb_19<br> O6 H6 gb_1 <br> C2 O2 gb_19<br> C2 C3 gb_25<br> O2 H2 gb_1 <br> C3 O3 gb_19<br> C3 C4 gb_25<br> O3 H3 gb_1 <br> C4 O4 gb_19<br> O4 +N gb_19<br> [ angles ]<br>; ai aj ak gromos type<br> NH3* C1 O5 ga_8 <br> NH3* C1 C2 ga_8 <br> O5 C1 C2 ga_8 <br> C1 O5 C5 ga_9 <br> O5 C5 C6 ga_8 <br> O5 C5 C4 ga_8 <br> C6 C5 C4 ga_7 <br> C5 C6 O6 ga_8 <br> C6 O6 H6 ga_11<br> C1 C2 O2 ga_8 <br> C1 C2 C3 ga_7 <br> O2 C2 C3 ga_8 <br> C2 O2 H2 ga_11<br> C2 C3 O3 ga_8 <br> C2 C3 C4 ga_7 <br> O3 C3 C4 ga_8 <br> C3 O3 H3 ga_11<br> C5 C4 C3 ga_7 <br> C5 C4 O4 ga_8 <br> C3 C4 O4 ga_8 <br> C4 O4 +N ga_9 <br> [ impropers ]<br>; ai aj ak al gromos type<br> C1 O5 NH3* C2 gi_2 <br> C5 O5 C6 C4 gi_2 <br> C2 O2 C3 C1 gi_2 <br> C3 O3 C2 C4 gi_2 <br> C4 C3 O4 C5 gi_2 <br> [ dihedrals ]<br>; ai aj ak al gromos type<br> -C NH3* C1 C2 gd_14<br> NH3* C1 C2 C3 gd_17<br> NH3* C1 C2 C3 gd_7 <br> O5 C1 C2 C3 gd_7 <br> O5 C1 C2 O2 gd_8 <br> NH3* C1 C2 O2 gd_8 <br> C1 C2 O2 H2 gd_12<br> C1 C2 C3 C4 gd_17<br> C1 C2 C3 O3 gd_7 <br> O2 C2 C3 C4 gd_7 <br> O2 C2 C3 O3 gd_8 <br> C2 C3 O3 H3 gd_12<br> C2 C3 C4 C5 gd_17<br> C2 C3 C4 O4 gd_7 <br> O3 C3 C4 C5 gd_7 <br> O3 C3 C4 O4 gd_8 <br> C2 C1 O5 C5 gd_14<br> C1 O5 C5 C4 gd_14<br> C4 C5 C6 O6 gd_17<br> C4 C5 C6 O6 gd_7 <br> O5 C5 C6 O6 gd_8 <br> C5 C6 O6 H6 gd_12<br> C6 C5 C4 C3 gd_17<br> O5 C5 C4 C3 gd_7 <br> C6 C5 C4 O4 gd_7 <br> O5 C5 C4 O4 gd_8 <br> C3 C4 O4 +N gd_14<br><br>Is that right? <br>Can somebody give an expaination?<br>thanks a lot<br><br><br><!-- sign --><br>Shanghai Institute of Organic Chemistry<br>Computational Chemistry Lab<br><br><!-- footer --><br><br><br>
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