[AMBER] Problem about water Cap with igb=10

From: Tong ZHU <tongzhu9110.gmail.com>
Date: Sun, 13 Oct 2013 22:11:39 +0800

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
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

GB/PB calculations are incompatible with spherical solvent caps

Could anyone please help me out? Thank you so much!


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 /
AMBER mailing list
Received on Sun Oct 13 2013 - 07:30:04 PDT
Custom Search