Dear everyone,
I used a water cap in my simulation，the TLEAP command is :
solvateCap m TIP3PBOX m.1.CA 20.0
I also found the ivcap option in amber manual:
2.5.10 Water cap
ivcap Flag to control cap option. The "cap" refers to a spherical portion
of water centered
on a point in the solute and restrained by a soft half-harmonic
potential.For the
best physical realism, this option should be combined with igb=10, in order
to
include the reaction field of waters that are beyond the cap radius.
= 0 Cap will be in effect if it is in the prmtop file (default).
However, when I use igb=10 minimization, Amber12 gives the following error
information:
GB/PB calculations are incompatible with spherical solvent caps
Could anyone please help me out? Thank you so much！
Tong
My input file is:
1 polyA-polyT 10-mer: initial minimization prior to MD GB model
2 &cntrl
3 imin = 1,
4 maxcyc = 2500,
5 ncyc = 500,
6 ntb = 0,
7 igb = 10,
8 cut = 999,
9 fcap = 10.0,
10 /
~
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Received on Sun Oct 13 2013 - 07:30:04 PDT
