Yes it worked. Thanks :)<br><br><div class="gmail_quote">On Tue, Jan 17, 2012 at 10:26 PM, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="HOEnZb"><div class="h5"><br>
<br>
aiswarya pawar wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi users,<br>
<br>
Am trying to run the grimaces gpu version. I receive an error while doing the nvt step . my nvt.mdp file goes like this=<br>
<br>
; VARIOUS PREPROCESSING OPTIONS<br>
title = NVT simulation (constant number, volume and temperature)<br>
cpp = /lib/cpp<br>
<br>
; RUN CONTROL PARAMETERS<br>
integrator = md<br>
dt = 0.002<br>
nsteps = 1250<br>
<br>
; OUTPUT CONTROL OPTIONS<br>
nstxout = 0 ; No output, except for last frame (coordinates)<br>
nstvout = 0 ; No output, except for last frame (velocities)<br>
nstfout = 0 ; No output, except for last frame (forces)<br>
nstlog = 1 ; Write every step to the log nstenergy = 5 ; Write energies at every step<br>
nstxtcout = 0 ; Do not write a compressed trajectory<br>
energygrps = System ; Write energy information separately for these groups<br>
<br>
; NEIGHBORSEARCHING PARAMETERS<br>
nstlist = 5<br>
ns-type = Grid<br>
pbc = xyz<br>
rlist = 0.9<br>
<br>
; OPTIONS FOR ELECTROSTATICS AND VDW<br>
coulombtype = PME<br>
rcoulomb = 0.9<br>
epsilon_rf = 54<br>
vdw-type = Cut-off<br>
rvdw = 1.4<br>
<br>
; Temperature coupling tcoupl = Berendsen<br>
tc-grps = System<br>
tau_t = 0.1 0.1<br>
ref_t = 300 300<br>
<br>
; Pressure coupling pcoupl = no<br>
<br>
; OPTIONS FOR BONDS constraints = hbonds<br>
<br>
<br>
i get an error as "Invalid T coupling input: 1 groups, 2 ref_t values and 2 tau_t values"<br>
<br>
please tell me whats wrong.<br>
<br>
</blockquote>
<br></div></div>
Precisely what it says. You specify one group to be coupled (System), but then provide coupling information for two groups.<br>
<br>
-Justin<br>
<br>
-- <br>
==============================<u></u>==========<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.<u></u>vt.edu/Pages/Personal/justin</a><br>
<br>
==============================<u></u>==========<span class="HOEnZb"><font color="#888888"><br>
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</font></span></blockquote></div><br>