On Thu, Aug 03, 2017, Albert wrote:
>
> I found that there are two different .crd file format as showing here:
>
> format 1:
>
> 83.617 91.245 83.574 83.178 90.955 84.557 84.259 90.559
> 26.476 71.319
> 79.865 26.811 70.943 79.051 27.179 71.890 80.173 55.319
> 75.483 27.308
> 56.225 75.761 27.174 55.268 75.272 28.240 72.497 6.727
> 51.804 71.988
> 7.401 51.353 73.108 7.217 52.354 31.767 51.967 19.443
> 32.344 51.838
> 20.196 32.036 52.809 19.076 69.035 57.539 65.948 69.826
> 57.941 66.307
> 68.441 57.471 66.695
> 85.066 87.527 96.926
This is a "trajectory file", created with the -x flag of sander or pmemd.
>
>
> format 2:
>
> 6.5414300 15.4069280 4.7970610 8.6312420 15.7948990 5.1328580
> 8.9190230 15.5403290 4.2561590 9.1435640 15.2426350 5.7234150
> 8.6984780 16.7165090 12.4996780 9.6252090 16.4809360 12.5432740
> 8.6835210 17.5437090 12.0182810 15.2662340 15.9434950 12.3237820
> 16.0587660 15.4484180 12.1163780 15.5595490 16.6225090 12.9313430
> 73.5534670 71.0908570 63.4316400 90.0000000 90.0000000 90.0000000
This is a "restart file", created with the -r flag in sander or pmemd.
>
> I am just wondering how an we convert format 1 to format 2 for the .crd
> file?
You can't really convert a trajectory file (which has only coordinates) into
a restart file (which has both coordinates and velocities.) Furthermore,
trajectory files typically have many sets of coordinates in them, whereas
restart files have only a single set of coordinates.
[There are complicated ways to get close to a conversion, but first be sure
that this is something you really need to do.]
....dac
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Received on Thu Aug 03 2017 - 05:30:03 PDT
