Why don't you try simulated anealing instead? The you get a continous
increase of the temprature over time.
Erik
bipin singh skrev 2011-02-09 12.27:
Hi,
I want to run NVT equilibration for a protein molecule and want to
increase temperature gradually i.e.
from 0 to 300 K over a 20 ps, but i have some doubts regarding this:
1)Whether I should read velocities from previous steps of NVT during
gradual heating or every time i have to generate velocities for the
new temperature.
2)Whether the 20ps time is appropriate for this purpose.
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Thanks and regards
/Bipin Singh/
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-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
[email protected] http://folding.bmc.uu.se/
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