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On 06/17/2011 03:27 PM, ITHAYARAJA wrote:<br>
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Use a descriptive subject line.<br>
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<blockquote
cite="mid:BANLkTimXaTVLeF_4u6htihSVzsf4Z-D7Pg@mail.gmail.com"
type="cite"><br>
<div class="gmail_quote">On 17 June 2011 10:23, ITHAYARAJA <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:ithayaraja@gmail.com">ithayaraja@gmail.com</a>></span>
wrote:<br>
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<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
Dear Sir,<br>
Above error was solved but the system has raised a following
new error, i.e.,<br>
<br>
Fatal error:<br>
52 atoms are not part of any of the T-Coupling groups<br>
<br>
How do I find which atom file has problem?<br>
help me to solve this problem...........<br>
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</blockquote>
<div>My position restraint parameter file is <br>
<br>
title = cpeptide position restraining
<br>
warnings = 10
<br>
cpp = C:\Program
Files\CTCBioapps\gromacs3.3\cpp.exe
<br>
</div>
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</blockquote>
<br>
Get an up-to-date version of GROMACS for much better performance.<br>
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<blockquote
cite="mid:BANLkTimXaTVLeF_4u6htihSVzsf4Z-D7Pg@mail.gmail.com"
type="cite">
<div class="gmail_quote">
<div>define = -DPOSRES
<br>
constraints = all-bonds
<br>
integrator = md
<br>
dt = 0.002 ; ps ! <br>
nsteps = 10000 ; total 20.0 ps. <br>
nstcomm = 1
<br>
nstxout = 250 ; output coordinates every 0.5
ps <br>
nstvout = 1000 : output velocities every 2.0
ps <br>
nstfout = 0
<br>
nstlog = 10
<br>
nstenergy = 10
<br>
nstlist = 10
<br>
ns_type = grid
<br>
rlist = 1.0
<br>
coulombtype = PME <br>
rcoulomb = 1.0
<br>
rvdw = 1.0
<br>
fourierspacing = 0.12 <br>
fourier_nx = 0 <br>
fourier_ny = 0 <br>
fourier_nz = 0 <br>
pme_order = 6 <br>
ewald_rtol = 1e-5 <br>
optimize_fft = yes <br>
; Berendsen temperature coupling is on in three groups
<br>
Tcoupl = berendsen
<br>
tau_t = 0.1 0.1 0.1 0.1 0.1 <br>
tc-grps = protein sol FAD NDP GSH <br>
ref_t = 300 300 300 300 300 <br>
</div>
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</blockquote>
<br>
Like I said before, go work out what is missing. How can we tell
what atoms are missing? Also see the advice here <a
href="http://www.gromacs.org/Documentation/Terminology/Thermostats">http://www.gromacs.org/Documentation/Terminology/Thermostats</a><br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:BANLkTimXaTVLeF_4u6htihSVzsf4Z-D7Pg@mail.gmail.com"
type="cite">
<div class="gmail_quote">
<div>; Pressure coupling is not 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 on at 300 K.
<br>
gen_vel = yes
<br>
gen_temp = 310.15
<br>
gen_seed = 173529/n<br>
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-- <br>
<br>
Ithayaraja M,<br>
Research Scholar,<br>
Department of Bionformatics,<br>
Bharathiar University,<br>
Coimbatore 641 046,<br>
Tamil Nadu<br>
India<br>
</blockquote>
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