Thank you for your input, I fixed it. You need to include:
define = -DFLEXIBLE
in the mdp file.
Arneh
Mark Abraham wrote:
Arneh Babakhani wrote:
Hello,
*When trying to do CG minimization, I keep getting the following error:*
Converted 0 out of 0 CUBICBONDS to morse bonds for mol 8
processing coordinates...
double-checking input for internal consistency...
ERROR: can not do Conjugate Gradients with constraints (12309)
There were 3 warnings
-------------------------------------------------------
Program grompp, VERSION 3.3.1
Source code file: grompp.c, line: 1109
Fatal error:
There were 1 error(s) processing your input
*Does anyone know what's going on here?
Yes, like it says, you're trying to do CG with constraints. :-) If you
search the mailing list archives you will see some discussion of some
water model that breaks CG because of constraints that are not
eliminated by "constraints = none" in the .mdp file. I can't comment
on whether your morse bonds are a problem.
Mark
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