[gmx-users] Re: Installing fftw and then Gromacs
mlakshmis at iitm.ac.in
Mon Aug 8 06:52:14 CEST 2005
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
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.
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