Juliette N. wrote:
Hello,
I am trying to extend a simulation to 2 ns and wanted to know if I am
using the proper tools for this purpose. (version 4.5.4)
1) tpbconv –f old.trr -s old.tpr –e old.edr -o old-extend.tpr -until 2000
mdrun -s old-extend.tpr -cpi old.cpt -o old-extend -c old-extend -e
old-extend
Is what I am doing correct?
Yes. Save yourself some typing with:
mdrun -deffnm old-extend -cpi old.cpt
2) Can I use the following in 4.5.4 instead of above?
mdrun -s old.tpr -cpi old.cpt -append 2000
No. The mdrun -append option does not take an argument; it is a boolean (i.e.
-append/-noappend) to indicate whether old files are to be appended to or not.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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