|
|||||||||||||||||||||||||||||||||
AMBER Archive (2003)Subject: AMBER: PMF calculations
From: Sébastien Canneaux (sebastien.canneaux_at_univ-reims.fr)
Dear Amber's users,
I try to run a PMF calculation with the gibbs program.
To draw the organic molecule in the bulk of water, I must fix a dummy
When I fix this dummy atom with the ''ibelly'' option, (I define my
When I fix the dummy atom with the ''ntr'' option, (I define my
Which is methodology to carry out this kind of calculation, and to
Can anybody help me in understanding the problem ?
Thank you very much in advance
Sébastien.
-----------------------------------------------------------------------
| |||||||||||||||||||||||||||||||||
|