[gmx-users] Re: density profile

[Dr. Vitaly Chaban]

It is something very new for me.

If structure, etc are not read from CPT files, why does one need them for...


On Mon, Apr 1, 2013 at 7:21 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

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> On Mon, Apr 1, 2013 at 1:14 PM, Dr. Vitaly Chaban <vvchaban at gmail.com>wrote:
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>> I think if you use checkpoint files, the program does not read either MDP,
>> or GRO, or TOP, or anything except CPT.
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> I would have to check the code to be sure, but that is certainly not true
> in the case of the .mdp file.  That is always read.  I want to say that the
> coordinate file is required as well, though that would be an easy test
> using grompp.  It should be easy to track the box vectors from the .edr
> file to see what the initial value was, to see if it came from the .cpt or
> .gro file.  Likely from the .cpt file.
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> -Justin
>
> --
>
> ========================================
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
> ========================================
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