From: AYTUG TUNCEL (ATUNCEL_at_KU.EDU.TR)
Date: Thu Dec 07 2006 - 06:47:58 CST
Dear all,
I want to gradually heat up the ubq. protein in the tutorial to 300K after minimization.After the completion of minimization, temperature of the system sharply increases to 172.7205 K and then at step 250 it reassigns the temp. to 10 K and as a result it decreases to 103.6279 K. Actual temperature and Reassigned one finially goes parallel after step 1000. I want to ask the reason for the sharp increase at the end of the minimization. Temp. incrases to 172 K altough I assigned it to be 10 K. Thanks in advance.
Aytug7
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