[gmx-users] HELP: molecule rotation!

[Tsjerk Wassenaar]

Hi Giacomo,

In this case I can simply quote from my earlier mail on this list :) :

"You would need to have a modified version of Gromacs to restrain the 
overall rotations (according to the method of Amadei et al., J. Chem. 
Phys. 2000 V112 p9)."

You can contact Dr. Danilo Roccatano to obtain the routines for Gromacs 
( roccata at caspur dot it ).

Greetings,

Tsjerk


Giacomo Fiorin wrote:

>    Hello, I have a problem with one elongated molecule and a box
>which fits well, i.e. its x,y,z dimensions are strongly different.
>
>    The molecule however rotates soon, thus losing its alignment with
>the box.
>
>    Letting the box larger (x=y=z) would tremendously and
>unnecessarily increase the number of waters.
>
>    I tried "comm_mode = Angular" on both System and Protein / Other
>groups, but this doesn't work at all!!
>
>    How to solve it?
>
>    Thank you
>
>    Giacomo
>
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