<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">tpbconv -extend ???<BR><BR></DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">----- Original Message ----<BR>From: gurpreet singh <gps.iitm@gmail.com><BR>To: Discussion list for GROMACS users <gmx-users@gromacs.org><BR>Sent: Wednesday, July 25, 2007 6:21:06 PM<BR>Subject: [gmx-users] problem regarding total time elapsed<BR><BR>Hello users <BR><BR>I am using gromacs 3.3 with 43a1 force field.<BR><BR>My question is that if i run a simulation say for 50ns , Then if i carried out another md after this one than its time should start from ahead of 50 and not again from the beginning. but in my case everytime the time starts from the beginning.<BR><BR>I know its a very basic question which i should not ask from the intelligentsia but this is irritating me from quiet a long time.<BR>so please tell me if this is a usual behaviour or some mistake is there in the input file <BR><BR><BR>input file
:<BR>title = third at contant pressure equilibration<BR>integrator = md<BR>dt = 0.002<BR>nsteps = 25000<BR>nstxout = 500<BR>nstlist = 10<BR>ns_type = grid<BR>pbc = xyz<BR>coulombtype =
PME<BR>vdwtype = cut-off<BR><BR>Tcoupl = berendsen<BR>pcoupl = berendsen<BR>tau_t = 0.1 0.1 0.1<BR>tc_grps = protein SOL CL-<BR>ref_t = 300 300 300<BR>ref_p = 1 1
1<BR>tau_p = 1 1 1<BR>compressibility = 4.5e-5 4.5e-5 4.5e-5<BR>pcoupltype = isotropic<BR>define = -DPOSRES<BR>comm_mode = angular<BR>constraints = hbonds<BR>constraint_algorithm = shake<BR>gen_vel = yes<BR>gen_temp = 300<BR><BR>After every run i am using the output gro file as an input for the next run <BR><BR><BR><BR>Thanks
& Regards <BR><BR></DIV>
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