<div style="MARGIN: 0pt"><span lang="EN-US"><font face="Times New Roman">hello gmx-users:</font></span></div>
<div style="MARGIN: 0pt"><span lang="EN-US"><font face="Times New Roman">when i enter the following :</font></span></div>
<div style="MARGIN: 0pt"><span lang="EN-US"><font face="Times New Roman">grompp ¨Cf em.mdp ¨Cc com_wat.gro ¨Cp com.top ¨Co com_em.tpr</font></span></div>
<div style="MARGIN: 0pt"><span lang="EN-US"><font face="Times New Roman"></font></span> </div>
<div><span lang="EN-US" style="FONT-SIZE: 10.5pt">"Fatal error: Invalid order for directive moleculetype, file ""com.top"", line 17" appeared at the end.</span></div>
<div><span lang="EN-US" style="FONT-SIZE: 10.5pt"></span> </div>
<div><span lang="EN-US" style="FONT-SIZE: 10.5pt">partial content of com.top file was as following:</span></div>
<div><span lang="EN-US" style="FONT-SIZE: 10.5pt">
<p>; <br>; <br>; This file was generated by PRODRG version 060825.0548<br>; PRODRG written/copyrighted by Daan van Aalten<br>; and Alexander Schuettelkopf<br>; <br>; Questions/comments to
<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:dava@davapc1.bioch.dundee.ac.uk" target="_blank">dava@davapc1.bioch.dundee.ac.uk</a><br>; <br>; When using this software in a publication, cite:
<br>; A. W. Schuettelkopf and D. M. F. van Aalten (2004).<br>; PRODRG - a tool for high-throughput crystallography<br>; of protein-ligand complexes.<br>; Acta Crystallogr. D60, 1355--1363.<br>;
<br>; </p>
<p>[ moleculetype ]<br>; Name nrexcl<br>DRG 3</p>
<p>[ atoms ]<br>; nr type resnr resid atom cgnr charge mass<br> 1 CH3 1 DRG CAH 1 0.000 15.0350 <br> 2 CH1 1 DRG CAS 1 0.000 13.0190 <br> 3 CH3 1 DRG CAT 2
0.000 15.0350 <br> 4 CH2 1 DRG CBI 3 0.068 14.0270 <br> 5 CH1 1 DRG CCF 3 0.151 13.0190 <br> 6 C 1 DRG CCG 3 0.466 12.0110 <br> 7 OS 1 DRG OCU 3 -
0.146 15.9994 <br> 8 O 1 DRG OBJ 3 -0.539 15.9994 <br> 9 N 1 DRG NCE 4 0.136 14.0067 <br> 10 H 1 DRG HAG 4 -0.009 1.0080 <br> 11 C 1 DRG CCD 4
0.390 12.0110 <br> 12 O 1 DRG OBH 4 -0.644 15.9994 <br> 13 CH1 1 DRG CCC 4 0.127 13.0190 <br> 14 CH2 1 DRG CBG 5 0.000 14.0270 <br> 15 CH1 1 DRG CAQ 5
0.000 13.0190 <br> 16 CH3 1 DRG CAG 6 0.000 15.0350 <br> 17 CH3 1 DRG CAR 7 0.017 15.0350 <br> 18 N 1 DRG NCB 7 0.149 14.0067 <br> 19 H 1 DRG HAF 7 -
0.008 1.0080 <br> 20 C 1 DRG CCA 7 0.428 12.0110 <br> 21 O 1 DRG OBF 7 -0.586 15.9994 <br> 22 CH1 1 DRG CBZ 8 0.115 13.0190 <br> 23 CH2 1 DRG CBE 8
0.051 14.0270 <br> 24 C 1 DRG CAO 8 0.354 12.0110 <br> 25 OM 1 DRG OAF 8 -0.760 15.9994 <br> 26 OM 1 DRG OAP 8 -0.760 15.9994 <br> 27 N 1 DRG NBY 9
0.035 14.0067 <br> 28 H 1 DRG HAE 9 -0.035 1.0080 <br> 29 C 1 DRG CBX 10 0.385 12.0110 <br> 30 O 1 DRG OBD 10 -0.651 15.9994 <br> 31 CH1 1 DRG CBW 10
0.125 13.0190 <br> 32 CH1 1 DRG CBC 10 0.126 13.0190 <br> 33 CH3 1 DRG CAN 10 0.015 15.0350 <br> 34 CH3 1 DRG CBB 11 0.000 15.0350 <br> 35 N 1 DRG NBV 12
0.136 14.0067 <br> 36 H 1 DRG HAD 12 -0.009 1.0080 <br> 37 C 1 DRG CBU 12 0.390 12.0110 <br> 38 O 1 DRG OBA 12 -0.644 15.9994 <br> 39 CH1 1 DRG CBT 12
0.127 13.0190 <br> 40 CH2 1 DRG CAZ 13 0.000 14.0270 <br> 41 CH1 1 DRG CAL 13 0.000 13.0190 <br> 42 CH3 1 DRG CAE 14 0.000 15.0350 <br> 43 CH3 1 DRG CAM 14
0.000 15.0350 <br> 44 N 1 DRG NBS 15 0.136 14.0067 <br> 45 H 1 DRG HAC 15 -0.009 1.0080 <br> 46 C 1 DRG CBR 15 0.390 12.0110 <br> 47 O 1 DRG OAY 15 -
0.644 15.9994 <br> 48 CH1 1 DRG CBQ 15 0.127 13.0190 <br> 49 CH2 1 DRG CAX 16 0.000 14.0270 <br> 50 CH1 1 DRG CAJ 16 0.000 13.0190 <br> 51 CH3 1 DRG CAD 17
0.000 15.0350 <br> 52 CH3 1 DRG CAK 17 0.000 15.0350 <br> 53 N 1 DRG NBP 18 0.136 14.0067 <br> 54 H 1 DRG HAB 18 -0.009 1.0080 <br> 55 C 1 DRG C 18
0.390 12.0110 <br> 56 O 1 DRG O 18 -0.644 15.9994 <br> 57 CH1 1 DRG CA 18 0.127 13.0190 <br> 58 CH2 1 DRG CB 19 0.000 14.0270 <br> 59 CH2 1 DRG CG 19
0.000 14.0270 <br> 60 C 1 DRG CD 20 0.363 12.0110 <br> 61 OM 1 DRG OE2 20 -0.740 15.9994 <br> 62 OM 1 DRG OE1 20 -0.740 15.9994 <br> 63 N 1 DRG N 20
0.127 14.0067 <br> 64 H 1 DRG HAA 20 -0.010 1.0080 <br> 65 C 1 DRG CBL 21 0.367 12.0110 <br> 66 O 1 DRG OAU 21 -0.684 15.9994 <br> 67 CH2 1 DRG CBK 21
0.053 14.0270 <br> 68 CS1 1 DRG CCT 21 0.211 13.0190 <br> 69 CH2 1 DRG CCS 21 0.053 14.0270 <br> 70 CH2 1 DRG CCR 22 0.000 14.0270 <br> 71 CH2 1 DRG CCQ 22
0.000 14.0270 <br> 72 CH2 1 DRG CCP 22 0.000 14.0270 <br> 73 CH2 1 DRG CCO 22 0.000 14.0270 <br> 74 CH2 1 DRG CCN 23 0.000 14.0270 <br> 75 CH2 1 DRG CCM 23
0.000 14.0270 <br> 76 CH2 1 DRG CCL 23 0.000 14.0270 <br> 77 CH2 1 DRG CCK 23 0.000 14.0270 <br> 78 CH2 1 DRG CCJ 23 0.000 14.0270 <br> 79 CH2 1 DRG CCI 24
0.000 14.0270 <br> 80 CH3 1 DRG CCH 24 0.000 15.0350 </p></span></div>