[gmx-users] grompp with cg does have problem!

Mark Abraham Mark.Abraham at anu.edu.au
Wed Dec 14 22:50:20 CET 2005

Samuel Silva Pita wrote:

Hi Samuel,

 > Subject: grompp with cg does have problem!

When you are relatively inexperienced, seeking a solution to a problem 
from a mailing list that includes developers of a piece of software, you 
would be well advised not to imply that the problem is with the software 
(rather than your use of it), without serious evidence.

> deuar GMXers,
> my system doesn't work when i do energy minim. with cg after doing it using steep. The following message are showing:
> "processing coordinates...
> double-checking input for internal consistency...
> ERROR: can not do Conjugate Gradients with constraints (201522)"
>  I set in my .mdp not use constraints (constrainsts= none) and my water model is SPC216.
> Can anyone help me?

Read the CG section of the manual to see if you need to be doing CG here.

In my opinion, the probability is quite high that you are implying 
constraints somehow. Check your output from (for example) pdb2gmx in 
detail - it gives a lot of information about what it is doing that 
people don't bother to read.


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