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Thank you for your lind reply. Your information worked and I am able to
run pdb2gmx command. But when I ran grompp command it geve me following
error:<br>
<br>
processing topology...<br>
Generated 1284 of the 1485 non-bonded parameter combinations<br>
WARNING 1 [file "topol1.top", line 54]:<br>
No default Bond types, using zeroes<br>
WARNING 2 [file "topol1.top", line 55]:<br>
No default Bond types, using zeroes<br>
WARNING 3 [file "topol1.top", line 56]:<br>
No default Bond types, using zeroes<br>
WARNING 4 [file "topol1.top", line 57]:<br>
No default Bond types, using zeroes<br>
WARNING 5 [file "topol1.top", line 58]:<br>
No default Bond types, using zeroes<br>
WARNING 6 [file "topol1.top", line 59]:<br>
No default Bond types, using zeroes<br>
WARNING 7 [file "topol1.top", line 60]:<br>
No default Bond types, using zeroes<br>
WARNING 8 [file "topol1.top", line 61]:<br>
No default Bond types, using zeroes<br>
WARNING 9 [file "topol1.top", line 62]:<br>
No default Bond types, using zeroes<br>
WARNING 10 [file "topol1.top", line 76]:<br>
No default Angle types, using zeroes<br>
Cleaning up temporary file gromppHDlOEd<br>
Fatal error: Too many warnings, grompp terminated<br>
<br>
Generated .top file looks like as follows:<br>
<br>
; File 'topol1.top' was generated<br>
; By user: root (0)<br>
; On host: fox<br>
; At date: Wed Aug 17 17:18:57 2005<br>
;<br>
; This is your topology file<br>
; "Stop Drinking My Beer !" (The Amps)<br>
;<br>
; Include forcefield parameters<br>
#include "ffgmx.itp"<br>
<br>
[ moleculetype ]<br>
; Name nrexcl<br>
Protein 3<br>
<br>
[ atoms ]<br>
; nr type resnr
residue atom cgnr
charge mass
typeB chargeB massB<br>
1
C 1
PE CAA
1 -0.2913 12.011
; qtot -0.2913<br>
2
H 1
PE HAA1
1
0 1.008 ; qtot -0.2913<br>
3
H 1
PE HAA2
1 0.145
1.008 ; qtot -0.1463<br>
4
H 1
PE HAA3
1 0.145
1.008 ; qtot -0.0013<br>
5
C 1
PE CAB
1 -0.2888 12.011
; qtot -0.2901<br>
6
H 1
PE HAB1
1 0.1451
1.008 ; qtot -0.145<br>
7
H 1
PE HAB2
1 0.1451
1.008 ; qtot 9.999e-05<br>
8
C 1
PE CAC
1 -0.2913 12.011
; qtot -0.2912<br>
9
H 1
PE HAC1
1 0.145
1.008 ; qtot -0.1462<br>
10
H 1
PE HAC2
1 0.145
1.008 ; qtot -0.0012<br>
11
C 1
PE CAD
1 -0.2888 12.011
; qtot -0.29<br>
12
H 1
PE HAD1
1 0.1451
1.008 ; qtot -0.1449<br>
13
H 1
PE HAD2
1 0.1451
1.008 ; qtot 0.0002<br>
14
C 1
PE CAE
1 -0.2913 12.011
; qtot -0.2911<br>
15
H 1
PE HAE1
1 0.145
1.008 ; qtot -0.1461<br>
16
H 1
PE HAE2
1 0.145
1.008 ; qtot -0.0011<br>
17
C 1
PE CAF
1 -0.2888 12.011
; qtot -0.2899<br>
18
H 1
PE HAF1
1 0.1451
1.008 ; qtot -0.1448<br>
19
H 1
PE HAF2
1 0.1451
1.008 ; qtot 0.0003<br>
20
C 1
PE CAG
1 -0.2913 12.011
; qtot -0.291<br>
21
H 1
PE HAG1
1 0.145
1.008 ; qtot -0.146<br>
22
H 1
PE HAG2
1 0.145
1.008 ; qtot -0.001<br>
23
C 1
PE CAH
1 -0.2888 12.011
; qtot -0.2898<br>
24
H 1
PE HAH1
1 0.1451
1.008 ; qtot -0.1447<br>
25
H 1
PE HAH2
1 0.1451
1.008 ; qtot 0.0003999<br>
26
C 1
PE CAI
1 -0.2913 12.011
; qtot -0.2909<br>
27
H 1
PE HAI1
1 0.145
1.008 ; qtot -0.1459<br>
28
H 1
PE HAI2
1 0.145
1.008 ; qtot -0.0009001<br>
29
C 1
PE CAJ
1 -0.2888 12.011
; qtot -0.2897<br>
30
H 1
PE HAJ1
1
0 1.008 ; qtot -0.2897<br>
31
H 1
PE HAJ2
1 0.1451
1.008 ; qtot -0.1446<br>
32
H 1
PE HAJ3
1 0.1451
1.008 ; qtot 0.0004999<br>
<br>
[ bonds ]<br>
; ai aj
funct
c0
c1
c2 c3<br>
1 5 1 <br>
5 8 1 <br>
8 11 1 <br>
11 14 1 <br>
14 17 1 <br>
17 20 1 <br>
20 23 1 <br>
23 26 1 <br>
26 29 1 <br>
<br>
[ pairs ]<br>
; ai aj
funct
c0
c1
c2 c3<br>
1 11 1 <br>
5 14 1 <br>
8 17 1 <br>
11 20 1 <br>
14 23 1 <br>
17 26 1 <br>
20 29 1 <br>
<br>
[ angles ]<br>
; ai aj ak
funct
c0
c1
c2 c3<br>
1 5 8 1 <br>
5 8 11 1 <br>
8 11 14 1 <br>
11 14 17 1 <br>
14 17 20 1 <br>
17 20 23 1 <br>
20 23 26 1 <br>
23 26 29 1 <br>
<br>
[ dihedrals ]<br>
; ai aj ak
al
funct
c0
c1
c2
c3
c4 c5<br>
1 5 8 11 1 <br>
5 8 11 14 1 <br>
8 11 14 17 1 <br>
11 14 17 20 1 <br>
14 17 20 23 1 <br>
17 20 23 26 1 <br>
20 23 26 29 1 <br>
<br>
; Include Position restraint file<br>
#ifdef POSRES<br>
#include "posre.itp"<br>
#endif<br>
<br>
; Include water topology<br>
#include "spc.itp"<br>
<br>
#ifdef POSRES_WATER<br>
; Position restraint for each water oxygen<br>
[ position_restraints ]<br>
; i funct
fcx
fcy fcz<br>
1 1
1000
1000 1000<br>
#endif<br>
<br>
; Include generic topology for ions<br>
#include "ions.itp"<br>
<br>
[ system ]<br>
; Name<br>
Protein<br>
<br>
[ molecules ]<br>
; Compound #mols<br>
Protein 1<br>
<br>
Please suggest for this. Thanking you once again.<br>
<br>
Rahul karyappa<br>
NCL, Pune<br>
India<br>
<br>
<br><font face="Arial" size="2"><TABLE STYLE="border-color: blue; border-left: 1px solid blue; padding-left: 5px;"><tbody><TR><TD><b><i>-- Original Message --</i></b><br>From: David van der Spoel <spoel@xray.bmc.uu.se><br>To: Discussion list for GROMACS users <gmx-users@gromacs.org><br>Date: Wed, 17 Aug 2005 11:53:18 +0200<br>Subject: Re: [gmx-users] error after new addition of molecule<br><br>On Wed, 2005-08-17 at 14:56 +0530, Rahul Karyappa wrote:<br>> Dear all,<br>> I wanted to add a new molecule in the forcefield database. For a<br>> trial I took a 10 repeat unit chain of Polyethylene. So I added it to<br>> the residue database and also in the aminoacids.dat file. When I ran<br>> pdb2gmx command to generate .gro and .top file but it gave me<br>> following error:<br>> <br>> Fatal error: atom N not found in residue 1PE while combining tdb and<br>> rtp<br>> <br>> How should I proceed next? Can anyone have suggestions for this error?<br>pdb2gmx -ter<br>select none for termini<br><br>> Thanking you all.<br>> <br>> Rahul Karyappa<br>> NCL, Pune<br>> India<br>> <br>> <br>> *****************************************************************<br>> This email is virus free by TrendMicro Inter Scan Security Suite.<br>> *****************************************************************<br>> <br>> _______________________________________________<br>> gmx-users mailing list<br>> gmx-users@gromacs.org<br>> http://www.gromacs.org/mailman/listinfo/gmx-users<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>-- <br>David.<br>________________________________________________________________________<br>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,<br>Dept. of Cell and Molecular Biology, Uppsala University.<br>Husargatan 3, Box 596, 75124 Uppsala, Sweden<br>phone: 46 18 471 4205 fax: 46 18 511 755<br>spoel@xray.bmc.uu.se spoel@gromacs.org http://xray.bmc.uu.se/~spoel<br>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br><br><br>_______________________________________________<br>gmx-users mailing list<br>gmx-users@gromacs.org<br>http://www.gromacs.org/mailman/listinfo/gmx-users<br>Please don't post (un)subscribe requests to the list. Use the <br>www interface or send it to gmx-users-request@gromacs.org.<br></TD></TR></tbody></TABLE></font></BODY></HTML>
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