----- Original Message ----- From: 聂雪川 <niexuech...@163.com> Date: Wednesday, June 23, 2010 18:29 Subject: [gmx-users] Problem of reading the atom'force from trr file using template.c To: gmx-users@gromacs.org
----------------------------------------------------------- | > 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? You need to supply a trajectory that has forces, and then make the program read the forces (probably with -force on the command line). Alternatively, work through how the trajectory reading code works, and see how to set the flags to make them read forces. Mark > > 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 > | ----------------------------------------------------------- > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search > before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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