引用回帖: Originally posted by zyj8119 at 2010-11-30 22:12:15:
做GROMACS的时候出现了一个问题:
sys.top是这样的:
;
; File 'sys.top' was generated
; By user: zhu (503)
; On host: apollo2
; At date: Wed Mar 12 15:48:05 2008
;
; ...
itp文件:
;
;
; This file was generated by PRODRG version AA081006.0504
; PRODRG written/copyrighted by Daan van Aalten
; and Alexander Schuettelkopf
;
; Questions/comments to dava@davapc1.bioch.dundee.ac.uk
;
; When using this software in a publication, cite:
; A. W. Schuettelkopf and D. M. F. van Aalten (2004).
; PRODRG - a tool for high-throughput crystallography
; of protein-ligand complexes.
; Acta Crystallogr. D60, 1355--1363.
;
;
[ moleculetype ]
; Name nrexcl
DRG 3
[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 CH3 1 DRG CAA 1 0.000 15.0350
2 CH2 1 DRG CAH 2 -0.008 14.0270
3 CH2 1 DRG CAJ 2 -0.007 14.0270
4 CH2 1 DRG CAN 2 -0.008 14.0270
5 CH1 1 DRG CAY 2 0.032 13.0190
6 CH2 1 DRG CAL 2 -0.009 14.0270
7 CH3 1 DRG CAC 3 0.019 15.0350
8 CH2 1 DRG CAP 3 0.142 14.0270
9 OA 1 DRG OAT 3 -0.111 15.9994
10 C 1 DRG CAW 3 0.227 12.0110
11 O 1 DRG OAF 3 -0.387 15.9994
12 CH2 1 DRG CAR 3 0.037 14.0270
13 CH1 1 DRG CBA 3 0.073 13.0190
14 SDMSO 1 DRG SAV 4 0.600 32.0600
15 OM 1 DRG OAE 4 -0.562 15.9994
16 H 1 DRG HBD 4 -0.056 1.0080
17 CH2 1 DRG CAS 4 0.018 14.0270
18 C 1 DRG CAX 5 0.227 12.0110
19 O 1 DRG OAG 5 -0.387 15.9994
20 OA 1 DRG OAU 5 -0.111 15.9994
21 CH2 1 DRG CAQ 5 0.142 14.0270
22 CH1 1 DRG CAZ 5 0.073 13.0190
23 CH2 1 DRG CAM 5 0.037 14.0270
24 CH3 1 DRG CAD 5 0.019 15.0350
25 CH2 1 DRG CAO 6 0.006 14.0270
26 CH2 1 DRG CAK 6 0.006 14.0270
27 CH2 1 DRG CAI 6 0.006 14.0270
28 CH3 1 DRG CAB 6 -0.018 15.0350
[ bonds ]
; ai aj fu c0, c1, ...
2 1 2 0.153 7150000.0 0.153 7150000.0 ; CAH CAA
2 3 2 0.153 7150000.0 0.153 7150000.0 ; CAH CAJ
3 4 2 0.153 7150000.0 0.153 7150000.0 ; CAJ CAN
5 4 2 0.153 7150000.0 0.153 7150000.0 ; CAY CAN
5 6 2 0.153 7150000.0 0.153 7150000.0 ; CAY CAL
5 8 2 0.153 7150000.0 0.153 7150000.0 ; CAY CAP
6 7 2 0.153 7150000.0 0.153 7150000.0 ; CAL CAC
8 9 2 0.143 8180000.0 0.143 8180000.0 ; CAP OAT
10 9 2 0.136 10200000.0 0.136 10200000.0 ; CAW OAT
10 11 2 0.123 16600000.0 0.123 16600000.0 ; CAW OAF
10 12 2 0.153 7150000.0 0.153 7150000.0 ; CAW CAR
13 12 2 0.153 7150000.0 0.153 7150000.0 ; CBA CAR
13 14 2 0.195 4950000.0 0.195 4950000.0 ; CBA SAV
13 17 2 0.153 7150000.0 0.153 7150000.0 ; CBA CAS
14 15 2 0.153 8040000.0 0.153 8040000.0 ; SAV OAE
14 16 2 0.133 8870000.0 0.133 8870000.0 ; SAV HBD
18 17 2 0.153 7150000.0 0.153 7150000.0 ; CAX CAS
18 19 2 0.123 16600000.0 0.123 16600000.0 ; CAX OAG
18 20 2 0.136 10200000.0 0.136 10200000.0 ; CAX OAU
21 20 2 0.143 8180000.0 0.143 8180000.0 ; CAQ OAU
22 21 2 0.153 7150000.0 0.153 7150000.0 ; CAZ CAQ
22 23 2 0.153 7150000.0 0.153 7150000.0 ; CAZ CAM
22 25 2 0.153 7150000.0 0.153 7150000.0 ; CAZ CAO
23 24 2 0.153 7150000.0 0.153 7150000.0 ; CAM CAD
25 26 2 0.153 7150000.0 0.153 7150000.0 ; CAO CAK
26 27 2 0.153 7150000.0 0.153 7150000.0 ; CAK CAI
27 28 2 0.153 7150000.0 0.153 7150000.0 ; CAI CAB
[ pairs ]
; ai aj fu c0, c1, ...
1 4 1 ; CAA CAN
2 5 1 ; CAH CAY
3 6 1 ; CAJ CAL
3 8 1 ; CAJ CAP
4 7 1 ; CAN CAC
4 9 1 ; CAN OAT
5 10 1 ; CAY CAW
6 9 1 ; CAL OAT
7 8 1 ; CAC CAP
8 11 1 ; CAP OAF
8 12 1 ; CAP CAR
9 13 1 ; OAT CBA
10 14 1 ; CAW SAV
10 17 1 ; CAW CAS
11 13 1 ; OAF CBA
12 15 1 ; CAR OAE
12 16 1 ; CAR HBD
12 18 1 ; CAR CAX
13 19 1 ; CBA OAG
13 20 1 ; CBA OAU
14 18 1 ; SAV CAX
15 17 1 ; OAE CAS
16 17 1 ; HBD CAS
17 21 1 ; CAS CAQ
18 22 1 ; CAX CAZ
19 21 1 ; OAG CAQ
20 23 1 ; OAU CAM
20 25 1 ; OAU CAO
21 24 1 ; CAQ CAD
21 26 1 ; CAQ CAK
22 27 1 ; CAZ CAI
23 26 1 ; CAM CAK
24 25 1 ; CAD CAO
25 28 1 ; CAO CAB
[ angles ]
; ai aj ak fu c0, c1, ...
1 2 3 2 109.5 520.0 109.5 520.0 ; CAA CAH CAJ
2 3 4 2 109.5 520.0 109.5 520.0 ; CAH CAJ CAN
3 4 5 2 109.5 520.0 109.5 520.0 ; CAJ CAN CAY
4 5 6 2 109.5 520.0 109.5 520.0 ; CAN CAY CAL
4 5 8 2 109.5 520.0 109.5 520.0 ; CAN CAY CAP
6 5 8 2 109.5 520.0 109.5 520.0 ; CAL CAY CAP
5 6 7 2 109.5 520.0 109.5 520.0 ; CAY CAL CAC
5 8 9 2 109.5 520.0 109.5 520.0 ; CAY CAP OAT
8 9 10 2 109.5 380.0 109.5 380.0 ; CAP OAT CAW
9 10 11 2 124.0 730.0 124.0 730.0 ; OAT CAW OAF
9 10 12 2 115.0 610.0 115.0 610.0 ; OAT CAW CAR
11 10 12 2 121.0 685.0 121.0 685.0 ; OAF CAW CAR
10 12 13 2 109.5 520.0 109.5 520.0 ; CAW CAR CBA
12 13 14 2 109.5 520.0 109.5 520.0 ; CAR CBA SAV
12 13 17 2 109.5 520.0 109.5 520.0 ; CAR CBA CAS
14 13 17 2 109.5 520.0 109.5 520.0 ; SAV CBA CAS
13 14 15 2 109.5 518.0 109.5 518.0 ; CBA SAV OAE
13 14 16 2 109.5 447.3 109.5 447.3 ; CBA SAV HBD
15 14 16 2 109.5 447.3 109.5 447.3 ; OAE SAV HBD
13 17 18 2 109.5 520.0 109.5 520.0 ; CBA CAS CAX
17 18 19 2 121.0 685.0 121.0 685.0 ; CAS CAX OAG
17 18 20 2 115.0 610.0 115.0 610.0 ; CAS CAX OAU
19 18 20 2 124.0 730.0 124.0 730.0 ; OAG CAX OAU
18 20 21 2 109.5 380.0 109.5 380.0 ; CAX OAU CAQ
20 21 22 2 109.5 520.0 109.5 520.0 ; OAU CAQ CAZ
21 22 23 2 109.5 520.0 109.5 520.0 ; CAQ CAZ CAM
21 22 25 2 109.5 520.0 109.5 520.0 ; CAQ CAZ CAO
23 22 25 2 109.5 520.0 109.5 520.0 ; CAM CAZ CAO
22 23 24 2 109.5 520.0 109.5 520.0 ; CAZ CAM CAD
22 25 26 2 109.5 520.0 109.5 520.0 ; CAZ CAO CAK
25 26 27 2 109.5 520.0 109.5 520.0 ; CAO CAK CAI
26 27 28 2 109.5 520.0 109.5 520.0 ; CAK CAI CAB
[ dihedrals ]
; ai aj ak al fu c0, c1, m, ...
5 4 8 6 2 35.3 334.8 35.3 334.8 ; imp CAY CAN CAP CAL
10 9 11 12 2 0.0 167.4 0.0 167.4 ; imp CAW OAT OAF CAR
13 12 17 14 2 35.3 334.8 35.3 334.8 ; imp CBA CAR CAS SAV
14 13 16 15 2 35.3 334.8 35.3 334.8 ; imp SAV CBA HBD OAE
18 17 19 20 2 0.0 167.4 0.0 167.4 ; imp CAX CAS OAG OAU
22 21 23 25 2 35.3 334.8 35.3 334.8 ; imp CAZ CAQ CAM CAO
4 3 2 1 1 0.0 5.9 3 0.0 5.9 3 ; dih CAN CAJ CAH CAA
5 4 3 2 1 0.0 5.9 3 0.0 5.9 3 ; dih CAY CAN CAJ CAH
8 5 4 3 1 0.0 5.9 3 0.0 5.9 3 ; dih CAP CAY CAN CAJ
7 6 5 4 1 0.0 5.9 3 0.0 5.9 3 ; dih CAC CAL CAY CAN
9 8 5 4 1 0.0 5.9 3 0.0 5.9 3 ; dih OAT CAP CAY CAN
5 8 9 10 1 0.0 1.3 3 0.0 1.3 3 ; dih CAY CAP OAT CAW
12 10 9 8 1 0.0 3.8 3 0.0 3.8 3 ; dih CAR CAW OAT CAP
13 12 10 9 1 0.0 1.0 6 0.0 1.0 6 ; dih CBA CAR CAW OAT
17 13 12 10 1 0.0 5.9 3 0.0 5.9 3 ; dih CAS CBA CAR CAW
12 13 14 16 1 0.0 2.9 3 0.0 2.9 3 ; dih CAR CBA SAV HBD
18 17 13 12 1 0.0 5.9 3 0.0 5.9 3 ; dih CAX CAS CBA CAR
13 17 18 20 1 0.0 1.0 6 0.0 1.0 6 ; dih CBA CAS CAX OAU
17 18 20 21 1 0.0 3.8 3 0.0 3.8 3 ; dih CAS CAX OAU CAQ
22 21 20 18 1 0.0 1.3 3 0.0 1.3 3 ; dih CAZ CAQ OAU CAX
25 22 21 20 1 0.0 5.9 3 0.0 5.9 3 ; dih CAO CAZ CAQ OAU
24 23 22 21 1 0.0 5.9 3 0.0 5.9 3 ; dih CAD CAM CAZ CAQ
26 25 22 21 1 0.0 5.9 3 0.0 5.9 3 ; dih CAK CAO CAZ CAQ
27 26 25 22 1 0.0 5.9 3 0.0 5.9 3 ; dih CAI CAK CAO CAZ
28 27 26 25 1 0.0 5.9 3 0.0 5.9 3 ; dih CAB CAI CAK CAO