[gmx-users] validation of a .rtp file

[Justin A. Lemkul]

On 5/14/12 10:43 AM, Shima Arasteh wrote:
>
> Dear gmx users,
>
> I made an .rtp file for formyl. First of all, how can I be sure that what I
> built, is correct?
>

There are two levels of correctness.  Level 1 is the syntactic correctness of 
the .rtp entry itself, which can be verified with an understanding of the 
contents of the manual and by studying existing examples.  Level 2 is the 
correctness of the parameters themselves, which is a far more arduous task.  The 
exact verification of the parameters depends on the criteria of the chosen force 
field.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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