This may be naive, but have you defined POSRES_WATER, i.e. in your top
or mdp file? If not, the position restraints will be unused.
On 9/28/06, [EMAIL PROTECTED] <[EMAIL PROTECTED]> wrote:
Hi all,
I am facing a problem in constraining the crystallographic water molecules
during invacuo simulation. Even after including the oxygen atom numbers
in the .top file for position restrain (given below), the dynamics is going
the same way as it was without positoion restrain. Please Help me out of
this.
#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcx fcy fcz
12448 1 1000 1000 1000
12451 1 1000 1000 1000
12454 1 1000 1000 1000
12457 1 1000 1000 1000
12460 1 1000 1000 1000
12463 1 1000 1000 1000
12466 1 1000 1000 1000
12469 1 1000 1000 1000
12472 1 1000 1000 1000
12475 1 1000 1000 1000
12478 1 1000 1000 1000
12481 1 1000 1000 1000
12484 1 1000 1000 1000
12487 1 1000 1000 1000
12490 1 1000 1000 1000
12493 1 1000 1000 1000
12496 1 1000 1000 1000
12499 1 1000 1000 1000
12502 1 1000 1000 1000
12405 1 1000 1000 1000
#endif
regards
Anwar
----------------------
Mohd Anwaruddin
Project Assistant
C/o DR.H.A.Nagarajaram
Lab of Computational Biology and Bioinformatics
Center for DNA Fingerprinting and Diagnostics(CDFD)
Nacharam
Hyderabad-500 076
INDIA.
Tel: +91-8413-235467,68,69,70 ext 2019
[EMAIL PROTECTED]
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