Dear Dr. Mike,
I am experience some unusual problem in amber6.
In one case the ewald gave some error.
It started well during the initial dynamics with following ewald values.
It was the case of constant volume dynamics. The input was
like this
*************************************************
Heating up from 300 KB
&cntrl
imin=0,
nmropt=1,
ntx=1, irest=0,
cut=9.0,
ntt=1, temp0=300.0,tautp=1.0,
ntb=1, ntc=2, tol=0.000001,
ntpr=1000, ntwr=500, ntwx=500,
ntr=1,
nstlim=30000,
&end
&wt type='REST', istep1=0,istep2=1000,value1=1.0,
value2=1.0, &end
&wt type='END'
&end LISTOUT=POUT
DISANG=RST4
Group input for restrained atoms
10.0
RES 1 22
END
END
********************************************************
and started with default eawld values
********************************************************
-------------------------------------------------
NO EWALD INPUT FOUND: USING DEFAULTS
-------------------------------------------------
Largest sphere to fit in unit cell has radius = 24.828
Calculating ew_coeff from dsum_tol,cutoff
Box X = 49.686 Box Y = 49.657 Box Z = 67.657
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 50 NFFT2 = 50 NFFT3 = 72
Cutoff= 9.000 Tol =0.100E-04
Ewald Coefficient = 0.30768
Interpolation order = 4
**********************************************************
But after running few steps (22ps) it stoped running
and
*************************************************************
EWALD BOMB in subroutine ew_recip/grid_weights
nmine exceeds num_ks
System must be very inhomogeneous. Cannot continue
logout
*****************************************************************
What parameter should I change to make the system homogeneous
Or what mistake I am doing in input. I can provide any other
details if needed. Please suggest and oblige.
With best regards,
OjhaA
****************************************************************************
Dr. R. P. Ojha
Department of Chemistry SUNY at Albany, N.Y.
Phone :518-442-4436,
518-442-4454
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Received on Wed Jul 11 2001 - 11:06:23 PDT
