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On 21/10/2011 4:51 PM, Chandan Choudhury wrote:
<blockquote
cite="mid:CAHESojwR2H_+mGmVRmx6Z_mYPMVoemY=psfD4-60m6-BB=2oxg@mail.gmail.com"
type="cite">
<div>
<div class="gmail_quote">On Fri, Oct 21, 2011 at 10:26 AM, Mark
Abraham <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div class="im">On 21/10/2011 3:25 PM, Chandan Choudhury
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
Dear gmx users,<br>
<br>
A simulation was performed for 50 ns with<br>
<br>
; RUN CONTROL<br>
integrator = md<br>
nsteps = 50000000<br>
dt = 0.001<br>
; OUTPUT CONTROL<br>
nstxout = 1000<br>
nstvout = 1000<br>
nstxtcout = 0<br>
nstlog = 100<br>
nstenergy = 100<br>
<br>
The output produced were 0-50.edr, 0-50.trr, 0-50.log,
0-50.pdb state.cpt, state_prev.cpt. The simulation
completed normally.<br>
<br>
After 50 ns, I intend to extend for 4 more ns, write the
trajectory file frequently with<br>
</blockquote>
<br>
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Use tpbconv -extend. See <a moz-do-not-send="true"
href="http://www.gromacs.org/Documentation/How-tos/Extending_Simulations"
target="_blank">http://www.gromacs.org/Documentation/How-tos/Extending_Simulations</a></blockquote>
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<br>
</div>
<div>I was aware with the tpbconv command. But while using the
tpbconv command, we cannot change the output frequency. If
somehow the trajectory writing frequency can be changed, it
will solve my curiosity.</div>
</div>
</div>
</blockquote>
<br>
Ah. Well for a new .mdp, you need the combination of nsteps,
init_step and the step number in the .cpt to all make mutual sense,
and perhaps tinit, etc. also. gmxdump -cp may help here. Note that
tinit and init_step refer to the whole simulation, not the start of
any non-initial chunk.<br>
<br>
Mark<br>
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