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martini_v2.0_DPPC_01.itp
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;;;;;; Martini lipid topology for di-C16:0-C18:0 PC (DPPC), generated using:
; The Martini lipid itp generator version 0.4 Args are: -o martini_v2.0_DPPC_01.itp -alname DPPC -alhead 'C P' -allink 'G G' -altail 'CCCC CCCC'
; WARNING: Lipids topology was generated following the Martini 2.0 guidelines but this specific lipid type might
; not have been tested and should therefore be used with care.
;
; Description:
; A general model phosphatidylcholine (PC) lipid corresponding to atomistic C16:0 dipalmitoyl (DPPC) -
; C18:0 distearoyl (DSPC) tails.
; Parameterization:
; This topology follows the standard Martini 2.0 lipid definitions and building block rules.
; Reference(s):
; S.J. Marrink, A.H. de Vries, A.E. Mark. Coarse grained model for semi-quantitative lipid simulations. JPC-B, 108:750-760,
; 2004. doi:10.1021/jp036508g
; S.J. Marrink, H.J. Risselada, S. Yefimov, D.P. Tieleman, A.H. de Vries. The MARTINI force field: coarse grained model for
; biomolecular simulations. JPC-B, 111:7812-7824, 2007. doi:10.1021/jp071097f
; T.A. Wassenaar, H.I. Ingolfsson, R.A. Bockmann, D.P. Tieleman, S.J. Marrink. Computational lipidomics with insane: a versatile
; tool for generating custom membranes for molecular simulations. JCTC, 150410125128004, 2015. doi:10.1021/acs.jctc.5b00209
; Created: 2015.04.20
;
;@INSANE alhead=C P, allink=G G, altail=CCCC CCCC, alname=DPPC, charge=0.0
;@RESNTEST DPP==DPPC if: atoms[0]==NC3
;@BEADS NC3 PO4 GL1 GL2 C1A C2A C3A C4A C1B C2B C3B C4B
;@BONDS NC3-PO4 PO4-GL1 GL1-GL2 GL1-C1A C1A-C2A C2A-C3A C3A-C4A GL2-C1B C1B-C2B C2B-C3B C3B-C4B
;
[moleculetype]
; molname nrexcl
DPPC 1
[atoms]
; id type resnr residu atom cgnr charge
1 Q0 1 DPPC NC3 1 1.0
2 Qa 1 DPPC PO4 2 -1.0
3 Na 1 DPPC GL1 3 0
4 Na 1 DPPC GL2 4 0
5 C1 1 DPPC C1A 5 0
6 C1 1 DPPC C2A 6 0
7 C1 1 DPPC C3A 7 0
8 C1 1 DPPC C4A 8 0
9 C1 1 DPPC C1B 9 0
10 C1 1 DPPC C2B 10 0
11 C1 1 DPPC C3B 11 0
12 C1 1 DPPC C4B 12 0
[bonds]
; i j funct length force.c.
1 2 1 0.47 1250
2 3 1 0.47 1250
3 4 1 0.37 1250
3 5 1 0.47 1250
5 6 1 0.47 1250
6 7 1 0.47 1250
7 8 1 0.47 1250
4 9 1 0.47 1250
9 10 1 0.47 1250
10 11 1 0.47 1250
11 12 1 0.47 1250
[angles]
; i j k funct angle force.c.
2 3 4 2 120.0 25.0
2 3 5 2 180.0 25.0
3 5 6 2 180.0 25.0
5 6 7 2 180.0 25.0
6 7 8 2 180.0 25.0
4 9 10 2 180.0 25.0
9 10 11 2 180.0 25.0
10 11 12 2 180.0 25.0