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<DIV><FONT size=2><FONT size=3>Dear all,</FONT><BR> </FONT>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?</DIV>
<DIV> </DIV>
<DIV>My mdp file:</DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT
size=2>title
=
Yo<BR>cpp
=
/usr/bin/cpp<BR>constraints
=
all-bonds<BR>integrator
=
md<BR>dt
= 0.002 ; ps
!<BR>nsteps
= 2500000 ; total 5ns.<BR>comm_mode =
NonE<BR>nstcomm
=
<BR>nstxout
=
50<BR>nstvout
=
0<BR>nstfout
=
50<BR>nstxtcout
=
0 <BR>nstlog
=
5000<BR>nstenergy
=
5000<BR>nstlist
=
10<BR>ns_type
=
grid<BR>coulombtype
=PME<BR>rlist
=
1.4<BR>rcoulomb
=
1.4<BR>rvdw
=
1.4<BR>pbc
= xyz<BR>; Berendsen temperature coupling is on in two
groups<BR>Tcoupl
=
berendsen<BR>tc-grps
= CNT
SOL <BR>tau_t
= 0.1 0.1 </FONT></DIV>
<DIV><FONT
size=2>ref_t
= 300 300 <BR>; Energy
monitoring<BR>energygrps
= CNT SOL<BR>; Non-equilibrium MD</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>freezegrps
= CNP <BR>freezedim = Y Y
Y <BR>; Isotropic pressure coupling is now
on<BR>Pcoupl
= no<BR>;Pcoupltype
=
isotropic<BR>;tau_p
= 0.5<BR>;compressibility =
4.5e-5<BR>;ref_p
= 1.0<BR>; Generate velocites is off at 300
K.<BR>gen_vel
=
no<BR>gen_temp
=
300.0<BR>gen_seed
= 537129</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2><FONT size=3>Many thanks in advance,<BR>Chuan</FONT></DIV>
<DIV><BR></DIV></FONT></BODY></HTML>