<html>
<head>
</head>
<body>
Thank you very much, Pedro. I was missing the "function" column in my lig.itp.
I enclosed the corrected itp for other users' reference.<br>
<br>
[ moleculetype ]<br>
;name nrexcl<br>
DRG 3<br>
[ atoms ]<br>
; nr type resnr residue atom cgnr charge mass <br>
1 CH3 1 DRG CAO 1 0.000 15.035<br>
2 C 1 DRG CAM 1 0.380 12.011<br>
3 O 1 DRG OAN 1 -0.380 15.9994<br>
4 N 1 DRG NAL 2 -0.280 14.0067<br>
5 H 1 DRG HAB 2 0.280 1.008<br>
6 CH2 1 DRG CAK 3 0.000 14.027<br>
etc.<br>
[ bonds ]<br>
; ai aj fn gromos type<br>
1 2 2 gb_26<br>
2 3 2 gb_4<br>
2 4 2 gb_9<br>
etc.<br>
[ angles ]<br>
; ai aj ak fn gromos type<br>
1 2 3 2 ga_29<br>
1 2 4 2 ga_18<br>
3 2 4 2 ga_32<br>
2 4 5 2 ga_31<br>
2 4 6 2 ga_30<br>
5 4 6 2 ga_17<br>
etc.<br>
[ dihedrals ] ; improper<br>
; ai aj ak al fn gromos type<br>
2 1 4 3 2 gi_1<br>
4 2 5 6 2 gi_1<br>
etc.<br>
[ dihedrals ] ; proper<br>
; ai aj ak al fn gromos type<br>
7 6 4 2 1 gd_19<br>
8 7 6 4 1 gd_17<br>
19 8 7 6 1 gd_20<br>
etc.<br>
<br>
Best regards,<br>
Martina<br>
<br>
Pedro Alexandre Lapido Loureiro wrote:<br>
<blockquote type="cite" cite="mid:1077061286.4032a6a6641b0@webmail.biof.ufrj.br">
<pre wrap="">Hi!<br><br>I think you forgot to write the "function" column in the [bonds], [angles],<br>[dihedrals] and [impropers] items. Its value is "2" (except for [dihedrals] - in<br>that case it`s "1"), but check the manual.<br><br>Regards.<br><br><br><br> <br></pre>
<blockquote type="cite">
<pre wrap="">[ moleculetype ]<br> ;name nrexcl<br>DRG 3<br>[ atoms ]<br>; nr type resnr residue atom cgnr charge mass <br>typeB chargeB massB<br> 1 CH3 285 DRG CAO 1 0.000 15.035<br> 2 C 285 DRG CAM 1 0.380 12.011<br> 3 O 285 DRG OAN 1 -0.380 15.9994<br> 4 N 285 DRG NAL 2 -0.280 14.0067<br> 5 H 285 DRG HAB 2 0.280 1.008<br> 6 CH2 285 DRG CAK 3 0.000 14.027<br> 7 CH2 285 DRG CAJ 3 0.000 14.027<br> 8 C 285 DRG CAA 4 -0.140 12.011<br> 9 C 285 DRG CAC 4 0.000 12.011<br> 10 CR1 285 DRG CAF 5 0.000 13.019<br> 11 C 285 DRG CAH 5 0.100 12.011<br> 12 OA 285 DRG O
AP 6 -0.100 15.9994<br> 13 CH3 285 DRG CAQ 6 0.000 15.035<br> 14 CR1 285 DRG CAI 7 0.000 13.019<br> 15 CR1 285 DRG CAG 7 0.000 13.019<br> 16 C 285 DRG CAE 8 0.000 12.011<br> 17 NR 285 DRG NAD 8 -0.050 14.0067<br> 18 H 285 DRG HAA 8 0.190 1.008<br> 19 CR1 285 DRG CAB 8 0.000 13.019<br>[ bonds ]<br> 1 2 gb_26<br> 2 3 gb_4<br> 2 4 gb_9<br> 4 5 gb_2<br> 4 6 gb_20<br> 6 7 gb_26<br> 7 8 gb_14<br> 8 19 gb_9<br> 8 9 gb_9<br> 19 17 gb_9<br> 17 18 gb_2<br> 17 16 gb_9<br> 16 9 gb_15<br> 9 10 gb_15<br> 10 11 gb_15<br> 11 14 gb_15<br> 14 15 gb_15<br> 15 16 gb_15<br> 11 12 gb_12<br> 12 13 gb_17<br> [ angles ]<br>; ai aj ak grom
os type<br> 1 2 3 ga_29<br> 1 2 4 ga_18<br> 3 2 4 ga_32<br> 2 4 5 ga_31<br> 2 4 6 ga_30<br> 5 4 6 ga_17<br> 4 6 7 ga_12<br> 6 7 8 ga_14<br> 7 8 19 ga_36<br> 8 19 17 ga_6<br> 19 17 18 ga_35<br> 19 17 16 ga_6<br> 19 8 9 ga_6<br> 8 9 16 ga_6<br> 9 16 17 ga_6<br> 17 16 15 ga_38<br> 8 9 10 ga_38<br> 16 9 10 ga_26<br> 9 10 11 ga_26<br> 10 11 14 ga_26<br> 11 14 15 ga_26<br> 14 15 16 ga_26<br> 15 16 9 ga_26<br> 10 11 12 ga_18<br> 11 12 13 ga_11<br> 14 11 12 ga_18<br> [ impropers ]<br>; ai aj ak al gromos type<br> 2 1 4 3 gi_1<br> 4 2 5 6 gi_1<br> 8 19 9 7 gi_1<br> 9 8 16 10 gi_1<br> 11 14 12 10 gi_1<br> 16 9 15 17 gi_1<br> 17 16 18 19 gi_1<br> 8 9 16 17 gi_1<br> 9 16 17 19 gi_1<b
r> 16 17 19 8 gi_1<br> 17 19 8 9 gi_1<br> 19 8 9 16 gi_1<br> 9 10 11 14 gi_1<br> 10 11 14 15 gi_1<br> 11 14 15 16 gi_1<br> 14 15 16 9 gi_1<br> 15 16 9 10 gi_1<br> 16 9 10 11 gi_1<br><br> [ dihedrals ]<br>; ai aj ak al gromos type<br> 1 2 4 6 gd_4<br> 7 6 4 2 gd_19<br> 8 7 6 4 gd_17<br> 19 8 7 6 gd_20<br> 10 11 12 13 gd_2<br><br></pre>
</blockquote>
<pre wrap=""><!----><br><br>--<br>Pedro Alexandre Lapido Loureiro<br>Laboratório de Física Biológica<br>Instituto de Biofísica<br>UFRJ<br>Brasil <br>_______________________________________________<br>gmx-users mailing list<br><a class="moz-txt-link-abbreviated" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a class="moz-txt-link-freetext" href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>Please don't post (un)subscribe requests to the list. Use the <br>www interface or send it to <a class="moz-txt-link-abbreviated" href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br><br><br></pre>
</blockquote>
<br>
</body>
</html>