From: Arneh Babakhani (ababakha_at_mccammon.ucsd.edu)
Date: Tue Mar 21 2006 - 00:35:02 CST
Hmm. I'm not sure why that is. I would probably just start all over from
the point where you first applied constant pressure (probably after
your initial minimization and heating).
Regards,,
Arneh
xiaojing gong wrote:
> *Hi, Arneh*
> * Thank you for your advice. I solve the problem by following your
> suggestions.*
> * BUT I still have some questions:*
> * 1 When I use the restart.coor.file and restart.vel.file, the
> equilibrium still can not run. the same rattle confine problem
> occures. while I use the coor.file and vel.file, everything is ok. I
> just wonder why this happens ?*
> * 2 In the Stdoutput, the pressure is negtive and is not equal to
> 1 bar.*
> ENERGY: 13350 4781.6757 18968.8369 9052.3524
> 598.1867
> -758936.3162 364.8155 &n! bsp; 555.3891
> 0.0000 42855.1207
> -681759.9392 310.7536 -681642.5152 -681647.3890
> 311.9845
> -9061.0676 136.1827 711386.5909 30.7744
> 31.0398
> ENERGY: 13400 4881.2878 18900.1435 9103.1812
> 572.2294
> -139659.5837 258.3293 552.3895 0.0000
> 42908.9760
> -62483.0471 311.1441 -62365.5618 -62372.6504
> 312.5284
> -9232.1798 24.8402 710915.9770 -57.3121
> -57.2407
>
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-- ---------------------------- Arneh Babakhani University of California at San Diego Physical Chemistry / Department of Chemistry & Biochemistry Laboratory of Prof. J. A. McCammon 9500 Gilman Drive MC 0365 La Jolla, CA 92093-0365 (619)895-6540 (858)534-4974 (FAX) http://mccammon.ucsd.edu/~ababakha/ ababakha_at_mccammon.ucsd.edu
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