[gmx-users] Problem of reading the atom'force from trr file using template.c

[聂雪川]

Dear all,
   I am trying  to analysis the force of a atom.So I change "fr.x[n][XX]" to "fr.f[n][XX]" in the template.c .But it turns up "Segmentation fault" .(The pointer "fr.f" is NULL) How could I get the force?

My mdp file:

title               =  Yo
cpp                 =  /usr/bin/cpp
constraints         =  all-bonds
integrator          =  md
dt                  =  0.002 ; ps !
nsteps              =  2500000 ; total 5ns.
comm_mode     = NonE
nstcomm             =  
nstxout             =  50
nstvout             =  0
nstfout             =  50
nstxtcout           =  0 
nstlog              =  5000
nstenergy           =  5000
nstlist             =  10
ns_type             =  grid
coulombtype          =PME
rlist               =  1.4
rcoulomb            =  1.4
rvdw                =  1.4
pbc                 =  xyz
; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tc-grps             =  CNT SOL 
tau_t               =  0.1 0.1 
ref_t               =  300 300 
; Energy monitoring
energygrps          =  CNT SOL
; Non-equilibrium MD

freezegrps     = CNP  
freezedim     =  Y Y Y    
; Isotropic pressure coupling is now on
Pcoupl              =  no
;Pcoupltype          = isotropic
;tau_p               =  0.5
;compressibility     =  4.5e-5
;ref_p               =  1.0
; Generate velocites is off at 300 K.
gen_vel             =  no
gen_temp            =  300.0
gen_seed            =  537129


Many thanks in advance,
Chuan

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