I am sufferering from a dmpc-bilayer-area shrinking problem. The fact is the
experimental area at 300K is 59.6A2, where I am always getting 54A2 or 55A2
area. The dmpc_npat.pdb along with lipi.itp and dmpc.itp was taken from the
Tieleman's site, and I tried to modify these with half-epsilon double
pairlist method to combine OPLS-BERGER.
The OPLS-Berger Lipids use a cutoff for vdW a bit smaller than the 1.4 nm
you use! try 1.2 and 1.0 nm you have a larger are per lipid, which does
not really mean you have a better representation of the lipids but your
area will be more reasonable.
I am doing an initial minimisation (4500 steps with emtop 100) with flexible
SPC and then turing on SETTLE and LINCS i am doing a pr-dynamics for 250ps
and then MD run for 5ns. In the pr-dynamics, the area is around the original,
but after starting MD, the area starts shrinking in 50ps only, and become
continuous near 54A2. I know, 500ps is not sufficient for equilibration but
the area shows no sign to again increase.
The pr.mdp is:
title = bilayer MD DMPC POSRES PURE
cpp = /usr/bin/cpp
define = -DDMPCPOSRES
constraints = all-bonds
constraint_algorithm= lincs
lincs_order = 4
lincs_warnangle = 30
integrator = md
dt = 0.002 ; ps !
nsteps = 125000 ; total 100 ps.
nstcomm = 1
comm-mode = linear
nstxout = 5000
nstvout = 5000
nstfout = 5000
nstenergy = 1000
nstlist = 5
ns_type = grid
rlist = 0.9
rcoulomb = 0.9
vdwtype = Cut-off
rvdw = 1.4
fourierspacing = 0.12
fourier_nx = 0
fourier_ny = 0
fourier_nz = 0
coulombtype = PME
pme_order = 4
ewald_rtol = 1e-5
optimize_fft = yes
; Berendsen temperature coupling is on in two groups
Tcoupl = berendsen
tau_t = 0.1 0.1
tc-grps = DMPC sol
ref_t = 300 300
; Pressure coupling is not on
Pcoupl = berendsen
tau_p = 4.0 4.0
compressibility = 4.5e-5 4.5e-5
ref_p = 1.0 1.0
pcoupltype = semiisotropic
; Generate velocites is on at 300 K.
gen_vel = yes
gen_temp = 300.0
gen_seed = 173529
the md.mdp file is:
title = bilayer MD DMPC PURE
cpp = /usr/bin/cpp
constraints = all-bonds
constraint_algorithm= lincs
lincs_order = 4
lincs_warnangle = 30
integrator = md
dt = 0.002 ; ps !
nsteps = 2500000 ; total 100 ps.
nstcomm = 1
comm-mode = linear
nstxout = 5000
nstvout = 5000
nstfout = 5000
nstenergy = 1000
nstlist = 5
ns_type = grid
rlist = 0.9
rcoulomb = 0.9
vdwtype = Cut-off
rvdw = 1.4
fourierspacing = 0.12
fourier_nx = 0
fourier_ny = 0
fourier_nz = 0
coulombtype = PME
pme_order = 4
ewald_rtol = 1e-5
optimize_fft = yes
; Berendsen temperature coupling is on in two groups
Tcoupl = berendsen
tau_t = 0.1 0.1
tc-grps = DMPC sol
ref_t = 300 300
; Pressure coupling is not on
Pcoupl = berendsen
tau_p = 4.0 4.0
compressibility = 4.5e-5 4.5e-5
ref_p = 1.0 1.0
pcoupltype = semiisotropic
; Generate velocites is on at 300 K.
gen_vel = yes
gen_temp = 300.0
gen_seed = 173529
the ffoplsaamd.itp is:
#define _FF_OPLS
#define _FF_OPLSAA
; This force field uses a format that requires Gromacs 3.1.4 or later.
;
; References for the OPLS-AA force field:
;
; W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives,
; J. Am. Chem. Soc. 118, 11225-11236 (1996).
; W. L. Jorgensen and N. A. McDonald, Theochem 424, 145-155 (1998).
; W. L. Jorgensen and N. A. McDonald, J. Phys. Chem. B 102, 8049-8059
(1998).
; R. C. Rizzo and W. L. Jorgensen, J. Am. Chem. Soc. 121, 4827-4836 (1999).
; M. L. Price, D. Ostrovsky, and W. L. Jorgensen, J. Comp. Chem. (2001).
; E. K. Watkins and W. L. Jorgensen, J. Phys. Chem. A 105, 4118-4125
(2001)..
; G. A. Kaminski, R.A. Friesner, J.Tirado-Rives and W.L. Jorgensen, J.
Phys.. Chem. B 105, 6474 (2001).
;
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 3 yes 0.5 0.5
#include "ffoplsaanbmd.itp"
#include "ffoplsaabon.itp"
the ffoplsaanbmd.itp is:
[ atomtypes ]
; full atom descriptions are available in ffoplsaa.atp
; name bond_type mass charge ptype sigma epsilon
LO LO 1 15.9994 0.000 A 0.296 0.87721
;carbonyl O, OPLS
LOM LOM 1 15.9994 0.000 A 0.296 0.87721
;carboxyl O, OPLS
LNL LNL 1 14.0067 0.000 A 0.325 0.7107
;Nitrogen, OPLS
LC LC 1 12.0110 0.000 A 0.37499 0.43967
;Carbonyl C, OPLS
LH1 LH1 1 13.0190 0.000 A 0.38002 0.33451
;CH1, OPLS
LH2 LH2 1 14.0270 0.000 A 0.3905 0.49353
;CH2, OPLS
LP LP 1 30.9738 0.000 A 0.37400 0.83653
;phosphor, OPLS
LOS LOS 1 15.9994 0.000 A 0.29285 1.0158
;ester oxygen, OPLS
LP2 LP2 1 14.0270 0.000 A 0.29999 0.87809 ;RB
CH2, Bergers LJ
LP3 LP3 1 15.0350 0.000 A 0.396 0.568937 ;RB
CH3, Bergers LJ
LC3 LC3 1 15.0350 0.000 A 0.39601 0.67601
;CH3, OPLS
LC2 LC2 1 14.0270 0.000 A 0.3798 0.49419
;CH2, OPLS
.......................OPLS lines................................
[ pairtypes ]
; i j func sigma epsilon
LO LO 1 0.29604 0.05482
LO LOM 1 0.29604 0.05482
LO opls_113 1 0.30632 0.04733
LO LNL 1 0.31018 0.04938
LO LC 1 0.33319 0.0388
LO LH1 1 0.33542 0.03383
LO LH2 1 0.34001 0.04111
LO LP 1 0.33275 0.05353
LO LOS 1 0.29799 0.0549
LO LP2 1 0.34237 0.03614
LO LP3 1 0.34239 0.04414
LO LC3 1 0.34238 0.04559
LO LC2 1 0.33539 0.04115
LOM LOM 1 0.29604 0.05482
LOM opls_113 1 0.30632 0.04733
LOM LNL 1 0.31018 0.04938
LOM LC 1 0.33319 0.0388
LOM LH1 1 0.33542 0.03383
LOM LH2 1 0.34001 0.04111
LOM LP 1 0.33275 0.05353
LOM LOS 1 0.29799 0.0549
LOM LP2 1 0.34237 0.03614
LOM LP3 1 0.34239 0.04414
LOM LC3 1 0.34238 0.04559
LOM LC2 1 0.33539 0.04115
opls_113 LNL 1 0.32095 0.04262
opls_113 LC 1 0.34478 0.03347
opls_113 LH1 1 0.34708 0.02921
opls_113 LH2 1 0.35181 0.0355
opls_113 LP 1 0.3443 0.04621
opls_113 LOS 1 0.30836 0.04737
opls_113 LP2 1 0.35427 0.0312
opls_113 LP3 1 0.35427 0.03812
opls_113 LC3 1 0.35428 0.03936
opls_113 LC2 1 0.34705 0.03551
LNL LNL 1 0.325 0.04446
LNL LC 1 0.34912 0.03492
LNL LH1 1 0.35145 0.03047
LNL LH2 1 0.35625 0.03703
LNL LP 1 0.34864 0.04822
LNL LOS 1 0.31224 0.04944
LNL LP2 1 0.35875 0.03254
LNL LP3 1 0.35877 0.03975
LNL LC3 1 0.35875 0.04106
LNL LC2 1 0.35139 0.03707
LC LC 1 0.37504 0.2743
LC LH1 1 0.37751 0.02395
LC LH2 1 0.3827 0.02908
LC LP 1 0.37452 0.03787
LC LOS 1 0.33542 0.03882
LC LP2 1 0.38535 0.25565
LC LP3 1 0.38539 0.03122
LC LC3 1 0.38537 0.03225
LC LC2 1 0.37751 0.02909
LH1 LH1 1 0.38004 0.02089
LH1 LH2 1 0.38525 0.02538
LH1 LP 1 0.37701 0.03305
LH1 LOS 1 0.33765 0.03388
LH1 LP2 1 0.38793 0.0223
LH1 LP3 1 0.38793 0.02724
LH1 LC3 1 0.38794 0.02814
LH1 LC2 1 0.38003 0.02539
LH2 LH2 1 0.39054 0.03082
LH2 LP 1 0.38218 0.04016
LH2 LOS 1 0.34227 0.04115
LH2 LP2 1 0.39324 0.0271
LH2 LP3 1 0.39328 0.03309
LH2 LC3 1 0.39324 0.03421
LH2 LC2 1 0.38523 0.03085
LP LP 1 0.37399 0.0523
LP LOS 1 0.33496 0.05359
LP LP2 1 0.38483 0.03529
LP LP3 1 0.38489 0.04306
LP LC3 1 0.38487 0.04451
LP LC2 1 0.37699 0.04017
LOS LOS 1 0.29998 0.05495
LOS LP2 1 0.34464 0.36185
LOS LP3 1 0.34468 0.04419
LOS LC3 1 0.34466 0.04564
LOS LC2 1 0.33762 0.04118
LP2 LP2 1 0.39596 0.02382
LP2 LP3 1 0.396 0.02909
LP2 LC3 1 0.39599 0.03005
LP2 LC2 1 0.38789 0.02712
LP3 LP3 1 0.39601 0.03556
LP3 LC3 1 0.396 0.03673
LP3 LC2 1 0.38792 0.03313
LC3 LC3 1 0.39599 0.03793
LC3 LC2 1 0.38791 0.03422
LC2 LC2 1 0.37998 0.03088
[ dihedraltypes ]
LP2 LP2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495
LH2 LH2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495
the dmpcopls.itp is:
[ moleculetype ]
; name nrexcl
DMPC 3
[ atoms ]
; id atype resnr resname aname cgnr charge mass
1 LC3 1 DMPC CN1 0 0.4000 15.0350
2 LC3 1 DMPC CN2 0 0.4000 15.0350
3 LC3 1 DMPC CN3 0 0.4000 15.0350
4 LNL 1 DMPC NTM 0 -0.5000 14.0067
5 LH2 1 DMPC CA 0 0.3000 14.0270
6 LC2 1 DMPC CB 1 0.4000 14.0270
7 LOS 1 DMPC OA 1 -0.8000 15.9994
8 LP 1 DMPC P 1 1.7000 30.9738
9 LOM 1 DMPC OB 1 -0.8000 15.9994
10 LOM 1 DMPC OC 1 -0.8000 15.9994
11 LOS 1 DMPC OD 1 -0.7000 15.9994
12 LC2 1 DMPC CC 2 0.4000 14.0270
13 LH1 1 DMPC CD 2 0.3000 13.0190
14 LOS 1 DMPC OE 2 -0.7000 15.9994
15 LC 1 DMPC C2A 2 0.7000 12.0110
16 LO 1 DMPC OF 2 -0.7000 15.9994
17 LP2 1 DMPC C2B 3 0.0000 14.0270
18 LP2 1 DMPC C2C 4 0.0000 14.0270
19 LP2 1 DMPC C2D 5 0.0000 14.0270
20 LP2 1 DMPC C2E 6 0.0000 14.0270
21 LP2 1 DMPC C2F 7 0.0000 14.0270
22 LP2 1 DMPC C2G 8 0.0000 14.0270
23 LP2 1 DMPC C2H 9 0.0000 14.0270
24 LP2 1 DMPC C2I 10 0.0000 14.0270
25 LP2 1 DMPC C2J 11 0.0000 14.0270
26 LP2 1 DMPC C2K 12 0.0000 14.0270
27 LP2 1 DMPC C2L 13 0.0000 14.0270
28 LP2 1 DMPC C2M 14 0.0000 14.0270
29 LP3 1 DMPC C2N 15 0.0000 15.0350
30 LC2 1 DMPC CE 18 0.5000 14.0270
31 LOS 1 DMPC OG 18 -0.7000 15.9994
32 LC 1 DMPC C1A 18 0.8000 12.0110
33 LO 1 DMPC OH 18 -0.6000 15.9994
34 LP2 1 DMPC C1B 19 0.0000 14.0270
35 LP2 1 DMPC C1C 20 0.0000 14.0270
36 LP2 1 DMPC C1D 21 0.0000 14.0270
37 LP2 1 DMPC C1E 22 0.0000 14.0270
38 LP2 1 DMPC C1F 23 0.0000 14.0270
39 LP2 1 DMPC C1G 24 0.0000 14.0270
40 LP2 1 DMPC C1H 25 0.0000 14.0270
41 LP2 1 DMPC C1I 26 0.0000 14.0270
42 LP2 1 DMPC C1J 27 0.0000 14.0270
43 LP2 1 DMPC C1K 28 0.0000 14.0270
44 LP2 1 DMPC C1L 29 0.0000 14.0270
45 LP2 1 DMPC C1M 30 0.0000 14.0270
46 LP3 1 DMPC C1N 31 0.0000 15.0350
[ bonds ]
; ai aj func b0 cb
1 4 1 0.14700E+00 0.37660E+06
2 4 1 0.14700E+00 0.37660E+06
3 4 1 0.14700E+00 0.37660E+06
4 5 1 0.14700E+00 0.37660E+06
5 6 1 0.15300E+00 0.33470E+06
6 7 1 0.14300E+00 0.33470E+06
7 8 1 0.16100E+00 0.25100E+06
8 9 1 0.14800E+00 0.33470E+06
8 10 1 0.14800E+00 0.33470E+06
8 11 1 0.16100E+00 0.25100E+06
11 12 1 0.14300E+00 0.33470E+06
12 13 1 0.15300E+00 0.33470E+06
13 14 1 0.14300E+00 0.33470E+06
14 15 1 0.13600E+00 0.37660E+06
15 16 1 0.12300E+00 0.50210E+06
15 17 1 0.15300E+00 0.33470E+06
17 18 1 0.15300E+00 0.33470E+06
18 19 1 0.15300E+00 0.33470E+06
19 20 1 0.15300E+00 0.33470E+06
20 21 1 0.15300E+00 0.33470E+06
21 22 1 0.15300E+00 0.33470E+06
22 23 1 0.15300E+00 0.33470E+06
23 24 1 0.15300E+00 0.33470E+06
24 25 1 0.15300E+00 0.33470E+06
25 26 1 0.15300E+00 0.33470E+06
26 27 1 0.15300E+00 0.33470E+06
27 28 1 0.15300E+00 0.33470E+06
28 29 1 0.15300E+00 0.33470E+06
13 30 1 0.15300E+00 0.33470E+06
30 31 1 0.14300E+00 0.33470E+06
31 32 1 0.13600E+00 0.37660E+06
32 33 1 0.12300E+00 0.50210E+06
32 34 1 0.15300E+00 0.33470E+06
34 35 1 0.15300E+00 0.33470E+06
35 36 1 0.15300E+00 0.33470E+06
36 37 1 0.15300E+00 0.33470E+06
37 38 1 0.15300E+00 0.33470E+06
38 39 1 0.15300E+00 0.33470E+06
39 40 1 0.15300E+00 0.33470E+06
40 41 1 0.15300E+00 0.33470E+06
41 42 1 0.15300E+00 0.33470E+06
42 43 1 0.15300E+00 0.33470E+06
43 44 1 0.15300E+00 0.33470E+06
44 45 1 0.15300E+00 0.33470E+06
45 46 1 0.15300E+00 0.33470E+06
[ pairs ]
;Here is the first copy
ai aj func c6 c12
1 6 1
2 6 1
3 6 1
4 7 1
5 8 1
6 9 1
6 10 1
6 11 1
7 12 1
8 13 1
9 12 1
10 12 1
11 14 1
11 30 1
12 15 1
12 31 1
13 16 1
13 17 1
13 32 1
14 18 1
14 31 1
15 19 1
15 30 1
16 18 1
30 33 1
30 34 1
31 35 1
32 36 1
33 35 1
; Here is the second copy. Only use this with the modified LJ-14 epsilon
values
1 6 1
2 6 1
3 6 1
4 7 1
5 8 1
6 9 1
6 10 1
6 11 1
7 12 1
8 13 1
9 12 1
10 12 1
11 14 1
11 30 1
12 15 1
12 31 1
13 16 1
13 17 1
13 32 1
14 18 1
14 31 1
15 19 1
15 30 1
16 18 1
30 33 1
30 34 1
31 35 1
32 36 1
33 35 1
[ angles ]
; ai aj ak func t0 ct
1 4 2 1 0.10950E+03 0.46020E+03
1 4 3 1 0.10950E+03 0.46020E+03
1 4 5 1 0.10950E+03 0.46020E+03
2 4 3 1 0.10950E+03 0.46020E+03
2 4 5 1 0.10950E+03 0.46020E+03
3 4 5 1 0.10950E+03 0.46020E+03
4 5 6 1 0.10950E+03 0.46020E+03
5 6 7 1 0.10950E+03 0.46020E+03
6 7 8 1 0.12000E+03 0.39750E+03
7 8 9 1 0.10950E+03 0.39750E+03
7 8 10 1 0.10950E+03 0.39750E+03
7 8 11 1 0.10300E+03 0.39750E+03
9 8 10 1 0.12000E+03 0.58580E+03
9 8 11 1 0.10950E+03 0.39750E+03
10 8 11 1 0.10950E+03 0.39750E+03
8 11 12 1 0.12000E+03 0.39750E+03
11 12 13 1 0.11100E+03 0.46020E+03
12 13 14 1 0.10950E+03 0.46020E+03
12 13 30 1 0.10950E+03 0.46020E+03
14 13 30 1 0.10950E+03 0.46020E+03
13 14 15 1 0.12000E+03 0.41840E+03
14 15 16 1 0.12400E+03 0.50210E+03
14 15 17 1 0.11500E+03 0.50210E+03
16 15 17 1 0.12100E+03 0.50210E+03
15 17 18 1 0.11100E+03 0.46020E+03
17 18 19 1 0.11100E+03 0.46020E+03
18 19 20 1 0.11100E+03 0.46020E+03
19 20 21 1 0.11100E+03 0.46020E+03
20 21 22 1 0.11100E+03 0.46020E+03
21 22 23 1 0.11100E+03 0.46020E+03
22 23 24 1 0.11100E+03 0.46020E+03
23 24 25 1 0.11100E+03 0.46020E+03
24 25 26 1 0.11100E+03 0.46020E+03
25 26 27 1 0.11100E+03 0.46020E+03
26 27 28 1 0.11100E+03 0.46020E+03
27 28 29 1 0.11100E+03 0.46020E+03
13 30 31 1 0.11100E+03 0.46020E+03
30 31 32 1 0.12000E+03 0.41840E+03
31 32 33 1 0.12400E+03 0.50210E+03
31 32 34 1 0.11500E+03 0.50210E+03
33 32 34 1 0.12100E+03 0.50210E+03
32 34 35 1 0.11100E+03 0.46020E+03
34 35 36 1 0.11100E+03 0.46020E+03
35 36 37 1 0.11100E+03 0.46020E+03
36 37 38 1 0.11100E+03 0.46020E+03
37 38 39 1 0.11100E+03 0.46020E+03
38 39 40 1 0.11100E+03 0.46020E+03
39 40 41 1 0.11100E+03 0.46020E+03
40 41 42 1 0.11100E+03 0.46020E+03
41 42 43 1 0.11100E+03 0.46020E+03
42 43 44 1 0.11100E+03 0.46020E+03
43 44 45 1 0.11100E+03 0.46020E+03
44 45 46 1 0.11100E+03 0.46020E+03
[ dihedrals ]
; These are the improper dihedrals
; ai aj ak al func q0 cq
13 14 30 12 2 0.35264E+02 0.33470E+03
15 14 17 16 2 0.00000E+00 0.16740E+03
32 31 34 33 2 0.00000E+00 0.16740E+03
[ dihedrals ]
; These are the proper dihedrals
; ai aj ak al func phi0 cphi mult
1 4 5 6 1 0.00000E+00 0.37656E+01 3
4 5 6 7 1 0.00000E+00 0.58576E+01 3
5 6 7 8 1 0.00000E+00 0.37656E+01 3
6 7 8 11 1 0.00000E+00 0.10460E+01 3
7 8 11 12 1 0.00000E+00 0.10460E+01 3
8 11 12 13 1 0.00000E+00 0.37656E+01 3
11 12 13 14 1 0.00000E+00 0.20920E+01 2
12 13 14 15 1 0.00000E+00 0.37656E+01 3
13 14 15 17 1 0.18000E+03 0.16736E+02 2
14 15 17 18 1 0.00000E+00 0.41840E+00 6
15 17 18 19 1 0.00000E+00 0.58576E+01 3
17 18 19 20 3
18 19 20 21 3
19 20 21 22 3
20 21 22 23 3
21 22 23 24 3
22 23 24 25 3
23 24 25 26 3
24 25 26 27 3
25 26 27 28 3
26 27 28 29 3
14 13 30 31 1 0.00000E+00 0.20920E+01 2
13 30 31 32 1 0.00000E+00 0.37656E+01 3
30 31 32 34 1 0.18000E+03 0.16736E+02 2
31 32 34 35 1 0.00000E+00 0.41840E+00 6
32 34 35 36 1 0.00000E+00 0.58576E+01 3
34 35 36 37 3
35 36 37 38 3
36 37 38 39 3
37 38 39 40 3
38 39 40 41 3
39 40 41 42 3
40 41 42 43 3
41 42 43 44 3
42 43 44 45 3
43 44 45 46 3
#ifdef DMPC_POSRES
; position restraints for DMPC
[ position_restraints ]
; atom type fx fy fz
1 1 1000.0 1000.0 1000.0
2 1 1000.0 1000.0 1000.0
3 1 1000.0 1000.0 1000.0
4 1 1000.0 1000.0 1000.0
5 1 1000.0 1000.0 1000.0
6 1 1000.0 1000.0 1000.0
7 1 1000.0 1000.0 1000.0
8 1 1000.0 1000.0 1000.0
9 1 1000.0 1000.0 1000.0
10 1 1000.0 1000.0 1000.0
11 1 1000.0 1000.0 1000.0
12 1 1000.0 1000.0 1000.0
13 1 1000.0 1000.0 1000.0
14 1 1000.0 1000.0 1000.0
15 1 1000.0 1000.0 1000.0
16 1 1000.0 1000.0 1000.0
17 1 1000.0 1000.0 1000.0
18 1 1000.0 1000.0 1000.0
19 1 1000.0 1000.0 1000.0
20 1 1000.0 1000.0 1000.0
21 1 1000.0 1000.0 1000.0
22 1 1000.0 1000.0 1000.0
23 1 1000.0 1000.0 1000.0
24 1 1000.0 1000.0 1000.0
25 1 1000.0 1000.0 1000.0
26 1 1000.0 1000.0 1000.0
27 1 1000.0 1000.0 1000.0
28 1 1000.0 1000.0 1000.0
29 1 1000.0 1000.0 1000.0
30 1 1000.0 1000.0 1000.0
31 1 1000.0 1000.0 1000.0
32 1 1000.0 1000.0 1000.0
33 1 1000.0 1000.0 1000.0
34 1 1000.0 1000.0 1000.0
35 1 1000.0 1000.0 1000.0
36 1 1000.0 1000.0 1000.0
37 1 1000.0 1000.0 1000.0
38 1 1000.0 1000.0 1000.0
39 1 1000.0 1000.0 1000.0
40 1 1000.0 1000.0 1000.0
41 1 1000.0 1000.0 1000.0
42 1 1000.0 1000.0 1000.0
43 1 1000.0 1000.0 1000.0
44 1 1000.0 1000.0 1000.0
45 1 1000.0 1000.0 1000.0
46 1 1000.0 1000.0 1000.0
#endif
Is my 1-4 scaling correct? I am confused about my topologies. Please help.
Ms. Anindita Gayen
C/O Dr. Chaitali Mukhopadhyay
Senior Research Fellow
University of Calcutta
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XAvier Periole - PhD
NMR & Molecular Dynamics Group
University of Groningen
The Netherlands
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