[gmx-users] Re: Installing fftw and then Gromacs

[Mahalakshmi S]

Dear Users,

I have read through the manual and have looked at the mailing list but did
not find an answer to my questions. I have a few questions before you :

1) I would like to solvate the X-ray structure of trypsin-BPTI complex by
adding a sphere of TIP3P water molecules with a 20Ang radius from the
O(gamma) of the catalytic Serine195. How could I specifically do it 
(adding a sphere of water molecules with a 20ang radius from the O(gamma) 
of the catalytic Serine195) ?

2) I want to neutralize the trypsin-BPTI complex by placing 15 Cl- ions in
the positions of largest electrostatic potential and counterions need to 
be
fixed in all simulations. How could I place Cl-  ions in the positions of
largest electrostatic potential ?

Thank you very much for your attention and help.

Thanks,
Lakshmi