This is my frcmod file,
remark goes here
MASS
CT 12.010 0.878 same as c3
HC 1.008 0.135 same as hc
H1 1.008 0.135 same as hc
OS 16.000 0.465 same as os
C 12.010 0.616 same as c
O 16.000 0.434 same as o
CA 12.010 0.360 same as ca
HA 1.008 0.135 same as hc
N2 14.010 0.530 same as n2
H 1.008 0.161 same as hn
BOND
CT-HC 341.90 1.089 same as c3-hc
CT-CT 307.60 1.530 same as c3-c3
CT-H1 341.90 1.089 same as c3-hc
CT-OS 300.50 1.440 same as c3-os
OS-C 401.80 1.350 same as c -os
C -O 540.40 1.260 same as c -o
C -CA 346.50 1.490 same as c -ca
CA-CA 473.70 1.390 same as ca-ca
CA-HA 367.00 1.080 ATTN, need revision
CA-CT 330.30 1.510 same as c3-ca
CA-N2 399.30 1.400 same as ca-n2
N2-CT 311.00 1.480 same as c3-n2
N2-H 380.50 1.040 same as hn-n2
CA-OS 364.00 1.380 same as ca-os
ANGLE
CT-CT-H1 46.500 109.990 same as c3-c3-hc
CT-CT-OS 67.800 108.800 same as c3-c3-os
HC-CT-HC 35.000 109.500 same as hc-c3-hc
HC-CT-CT 46.500 109.990 same as c3-c3-hc
CT-OS-C 63.000 116.910 same as c -os-c3
H1-CT-H1 35.000 109.500 same as hc-c3-hc
H1-CT-OS 50.000 109.500 same as hc-c3-os
OS-C -O 75.400 123.890 same as o -c -os
OS-C -CA 67.662 110.765 Calculated with
empirical approach
C -CA-CA 62.000 122.130 same as c -ca-ca
O -C -CA 67.100 126.400 same as ca-c -o
CA-CA-CA 63.000 120.000 same as ca-ca-ca
CA-CA-HA 50.000 120.000 same as ca-ca-hc
CA-CA-OS 66.100 122.030 same as ca-ca-os
CA-CA-CT 61.400 122.590 same as c3-ca-ca
CA-CA-N2 65.400 119.570 same as ca-ca-n2
CA-CT-HC 50.000 109.500 same as ca-c3-hc
CA-N2-CT 50.000 123.200 same as c3-n2-ca
CA-N2-H 50.000 120.000 same as ca-n2-hn
N2-CT-CT 80.000 111.200 same as c3-c3-n2
N2-CT-H1 50.000 109.500 same as hc-c3-n2
CT-N2-H 50.000 118.400 same as c3-n2-hn
CA-OS-CA 62.700 120.910 same as ca-os-ca
DIHE
CT-CT-OS-C 1 0.383 0.000 3.000 same as X -c3-os-X
HC-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X
HC-CT-CT-OS 1 0.156 0.000 3.000 same as X -c3-c3-X
CT-OS-C -O 1 2.700 180.000 2.000 same as X -c -os-X
CT-OS-C -CA 1 2.700 180.000 2.000 same as X -c -os-X
H1-CT-OS-C 1 0.383 0.000 3.000 same as X -c3-os-X
OS-C -CA-CA 1 3.625 180.000 2.000 same as X -c -ca-X
C -CA-CA-CA 1 3.625 180.000 2.000 same as X -ca-ca-X
C -CA-CA-HA 1 3.625 180.000 2.000 same as X -ca-ca-X
O -C -CA-CA 1 3.625 180.000 2.000 same as X -c -ca-X
CA-CA-CA-CA 1 3.625 180.000 2.000 same as X -ca-ca-X
CA-CA-CA-HA 1 3.625 180.000 2.000 same as X -ca-ca-X
HA-CA-CA-HA 1 3.625 180.000 2.000 same as X -ca-ca-X
CA-CA-CA-OS 1 3.625 180.000 2.000 same as X -ca-ca-X
CA-CA-CA-CT 1 3.625 180.000 2.000 same as X -ca-ca-X
CA-CA-OS-CA 1 0.900 180.000 2.000 same as X -ca-os-X
CA-CA-CA-N2 1 3.625 180.000 2.000 same as X -ca-ca-X
CA-CA-CT-HC 1 0.000 0.000 2.000 same as X -c3-ca-X
CA-CA-N2-CT 1 0.000 180.000 3.000 same as X -ca-n2-X
CA-CA-N2-H 1 0.000 180.000 3.000 same as X -ca-n2-X
CA-N2-CT-CT 1 0.000 0.000 3.000 same as X -c3-n2-X
CA-N2-CT-H1 1 0.000 0.000 3.000 same as X -c3-n2-X
HA-CA-CA-N2 1 3.625 180.000 2.000 same as X -ca-ca-X
HA-CA-CA-OS 1 3.625 180.000 2.000 same as X -ca-ca-X
N2-CA-CA-CT 1 3.625 180.000 2.000 same as X -ca-ca-X
N2-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X
CT-CT-N2-H 1 0.000 0.000 3.000 same as X -c3-n2-X
H1-CT-N2-H 1 0.000 0.000 3.000 same as X -c3-n2-X
CT-CA-CA-HA 1 3.625 180.000 2.000 same as X -ca-ca-X
IMPROPER
CA-O -C -OS 1.1 180.0 2.0 Using default value
C -CA-CA-CA 1.1 180.0 2.0 Using default value
CA-CA-CA-HA 1.1 180.0 2.0 Using default value
CA-CA-CA-CA 1.1 180.0 2.0 Using default value
CA-CA-CA-CT 1.1 180.0 2.0 Using default value
CA-CA-CA-N2 1.1 180.0 2.0 Using default value
CA-CT-N2-H 1.1 180.0 2.0 Using default value
CA-CA-CA-OS 1.1 180.0 2.0 Using default value
NONBON
CT 1.9080 0.1094 same as c3
HC 1.4870 0.0157 same as hc
H1 1.4870 0.0157 same as hc
OS 1.6837 0.1700 same as os
C 1.9080 0.0860 same as c
O 1.6612 0.2100 same as o
CA 1.9080 0.0860 same as ca
HA 1.4870 0.0157 same as hc
N2 1.8240 0.1700 same as n2
H 0.6000 0.0157 same as hn
--->
Thanks,
TK
--- Carlos Simmerling <carlos.csb.sunysb.edu> wrote:
> it might help if you provide the frcmod file too.
> carlos
>
> ----- Original Message -----
> From: "tang kwa" <nongtangkwa.yahoo.com>
> To: "amber" <amber.heimdal.compchem.ucsf.edu>
> Sent: Monday, May 05, 2003 7:57 AM
> Subject: can not minimize
>
>
> > Dear all,
> >
> > I have a question about the minimization. I would
> like
> > to check the frcmod file. So I will compare the
> > minimized structure from AMBER with Gaussian.
> However
> > I could not minimize the molecule. This is my
> input
> > file:
> >
> > &cntrl
> > imin = 1, maxcyc = 500, ntpr = 25,
> > igb = 1, ntb = 0, cut = 10.0,
> > &end
> >
> > the out showed that
> > NATOM = 64 NRES = 1
> >
> > MAXCYC= 500 NCYC = 10 NTMIN = 1
> DX0
> > = 0.010000
> > DXM = 0.50000 DRMS = 0.00010
> >
> > Water definition for fast triangulated model:
> > Resname = WAT ; Oxygen_name = O ; Hyd1_name
> =
> > H1 ; Hyd2_name = H2
> > Using modified Bondi radii and Tinker screening
> > parameters
> > Unable to find bonded partner for atom 19
> >
> >
> > I will appreciate it if anybody can figure out
> this
> > problem.
> > One more question, is it possible to minimize
> without
> > IGB(IGB=0)?
> >
> > Thank you in advance,
> > TK
> >
> >
> > __________________________________
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> >
> >
>
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Received on Mon May 05 2003 - 14:53:02 PDT
