<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">What's the difference between the two runs? Isolate which of the differences makes your simulation run slow, and then the answer might present itself.<BR><BR>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">----- Original Message ----<BR>From: sudheer <sudheer.pbm07@gmail.com><BR>To: gmx-users@gromacs.org<BR>Sent: Monday, December 31, 2007 12:20:48 PM<BR>Subject: [gmx-users] problem in pr.mdp file<BR><BR>
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<DIV><FONT face=Arial size=2>hi gromacs users, </FONT></DIV>
<DIV><FONT face=Arial size=2>iam getting problem while doing postion restrian for the protein system reunning very slow, </FONT></DIV>
<DIV><FONT face=Arial size=2>but i have done md.mdp for another system( bilayer-popc) its running normally, </FONT></DIV>
<DIV><FONT face=Arial size=2>whats the problem in my protein system?</FONT></DIV>
<DIV><FONT face=Arial size=2>i have used pr.mdp file like i am enlosing along with my mail</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2> User spoel (236)<BR>; Wed Nov 3 17:12:44 1993<BR>; Input file<BR>;<BR>title = Yo<BR>cpp = /usr/bin/cpp<BR>define = -DPOSRES<BR>constraints = all-bonds<BR>integrator = md<BR>dt = 0.002<BR>nsteps =
25000<BR>nstcomm = 1<BR>nstxout = 50<BR>nstvout = 1000<BR>nstfout = 0<BR>nstlog = 10<BR>nstenergy = 10<BR>nstlist = 10<BR>ns_type = grid<BR>rlist = 1.0<BR>rcoulomb =
1.0<BR>rvdw = 1.0<BR> pbc = xyz<BR>; Berendsen temperature coupling is on in two groups<BR>; Pressure coupling is on<BR>Tcoupl = berendsen<BR>tc-grps = Protein SOL Na+<BR>tau_t = 0.1 0.1 0.1<BR>ref_t = 300 300
300<BR>Pcoupl = parrinello-rahman<BR>pcoupltype = isotropic<BR>ref_p = 1<BR>tau_p = 0.5<BR>compressibility = 4.5e-5<BR>; Energy monitoring<BR>energygrps = Protein SOL Na+<BR>; Generate velocites is on at 300 K.<BR>gen_vel = yes<BR>gen_temp = 300.0<BR>gen_seed =
173529<BR> 41,1 Bot<BR> 3,1 Top<BR>pls help me in this problem</FONT></DIV><!-- kill -->
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