Thanks you for reply
from line number 53937 velocity information is starting so after this line
velocities are given,as you can see below:
-0.2190498 -0.3801701 -0.2146155 0.2120442 -0.0483578 -0.1870282
-0.0518108 0.4547625 0.0246057 0.1660849 -1.3521969 -0.2933770
1.1362131 1.0383733 0.6346091 -0.1500466 -0.1422970 0.1068975
-0.5158289 0.3207921 0.6356652 0.2735198 0.0152757 -0.2214816
0.0644396 0.4220759 0.1272052 1.0090692 0.2050436 -0.3527283
-0.0892179 -0.0232751 0.0271809 -0.2112817 0.1529961 0.1076936
-0.3404993 0.1573051 0.0153049 0.2042347 -0.0300365 -0.2109043
0.0172754 0.3922425 0.2648201 0.0443412 -0.1933381 0.2780198
0.0185377 0.2698978 0.0821782 -0.1545826 0.2324211 -0.0440647
-0.2908231 -0.5178324 0.8093304 0.4728331 -0.0099767 -0.0076486
-0.3234072 -0.3021271 0.1581420 0.0419765 0.3059679 -0.2447408
-0.1985732 -0.7545071 0.1132305 0.0101157 0.0079879 0.0515896
*Atul Kuamr jaiswal*
Research Scholar
School of Computational and Integrative Sciences
Centre for Computational Biology and Bioinformatics (CCBB)
JNU,New Delhi
India.
On Thu, May 12, 2016 at 1:05 PM, ATUL KUMAR <atul44_sit.jnu.ac.in> wrote:
> Thanks you for reply
>
> from line number 53937 velocity information is starting so after this line
> velocities are given as you can see in the attached file here and for
> simplicity i am writing few lines stating from line number 53937 as
>
> -0.2190498 -0.3801701 -0.2146155 0.2120442 -0.0483578 -0.1870282
> -0.0518108 0.4547625 0.0246057 0.1660849 -1.3521969 -0.2933770
> 1.1362131 1.0383733 0.6346091 -0.1500466 -0.1422970 0.1068975
> -0.5158289 0.3207921 0.6356652 0.2735198 0.0152757 -0.2214816
> 0.0644396 0.4220759 0.1272052 1.0090692 0.2050436 -0.3527283
> -0.0892179 -0.0232751 0.0271809 -0.2112817 0.1529961 0.1076936
> -0.3404993 0.1573051 0.0153049 0.2042347 -0.0300365 -0.2109043
> 0.0172754 0.3922425 0.2648201 0.0443412 -0.1933381 0.2780198
> 0.0185377 0.2698978 0.0821782 -0.1545826 0.2324211 -0.0440647
> -0.2908231 -0.5178324 0.8093304 0.4728331 -0.0099767 -0.0076486
> -0.3234072 -0.3021271 0.1581420 0.0419765 0.3059679 -0.2447408
> -0.1985732 -0.7545071 0.1132305 0.0101157 0.0079879 0.0515896
>
>
> *Atul Kuamr jaiswal*
> Research Scholar
> School of Computational and Integrative Sciences
> Centre for Computational Biology and Bioinformatics (CCBB)
> JNU,New Delhi
> India.
>
> On Thu, May 12, 2016 at 12:53 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
>
>> What is right after that line?
>>
>> Bill
>>
>>
>> On 5/12/16 12:19 AM, ATUL KUMAR wrote:
>> > Dear amber User, I have run a production run of 100 nanosecond after
>> > equilibration. And when I am trying to restart the simulation from .rst
>> > file after 100 nanosecond production run following error is coming in
>> .out
>> > file
>> >
>> > ERROR: I could not understand line 53937
>> > -0.2190498 -0.3801701 -0.2146155 0.2120442 -0.0483578
>> -0.1870282
>> >
>> > in .rst file, from 53937 line velocity information is given.
>> >
>> > the .in file is as follows:
>> >
>> > Constant pressure constant temperature production run
>> > &cntrl
>> > nstlim=500000, dt=0.002, ntx=5, irest=1, ntpr=50, ntwr=50, ntwx=50,
>> > ntwv=50,
>> >
>> > temp0=300.0, ntt=3, gamma_ln=1.0, ioutfm=1,
>> >
>> > ntb=2, ntp=1,
>> >
>> > ntc=2, ntf=2,
>> > &end
>> >
>> > please help me out in resolving this problem
>> > thank you
>> > *Atul Kuamr jaiswal*
>> > Research Scholar
>> > School of Computational and Integrative Sciences
>> > Centre for Computational Biology and Bioinformatics (CCBB)
>> > JNU,New Delhi
>> > India.
>> > _______________________________________________
>> > AMBER mailing list
>> > AMBER.ambermd.org
>> > http://lists.ambermd.org/mailman/listinfo/amber
>>
>>
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>>
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>
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Received on Thu May 12 2016 - 01:00:03 PDT
