Dear all,
I have a problem in preparing topology and parameters for a system which
contains a Fe ion. I am pretty sure that I have prepared library file for
the ion properly and for Zn ion there seems to be no problem. Any help will
be appreciated. Thanks in advance!
*Error:*
For atom: .R<FEA 502>.A<FE 1> Could not find type: FE
Parameter file was not saved.
*Lib file:*
"FEA"
!entry.FEA.unit.atoms table str name str type int typex int resx int
flags int seq int elmnt dbl chg
"FE" "FE" 0 1 131075 1 26 2.000000
!entry.FEA.unit.atomspertinfo table str pname str ptype int ptypex int
pelmnt dbl pchg
"FE" "FE" 0 -1 0.0
!entry.FEA.unit.boundbox array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.FEA.unit.childsequence single int
502
!entry.FEA.unit.connect array int
0
0
!entry.FEA.unit.hierarchy table str abovetype int abovex str belowtype
int belowx
"U" 0 "R" 1
"R" 1 "A" 1
!entry.FEA.unit.name single str
""
!entry.FEA.unit.positions table dbl x dbl y dbl z
-29.483000 -21.509000 -20.873000
!entry.FEA.unit.residueconnect table int c1x int c2x int c3x int c4x
int c5x int c6x
0 0 0 0 0 0
!entry.FEA.unit.residues table str name int seq int childseq int
startatomx str restype int imagingx
"FEA" 501 2 1 "?" 0
!entry.FEA.unit.residuesPdbSequenceNumber array int
1
!entry.FEA.unit.solventcap array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.FEA.unit.velocities table dbl x dbl y dbl z
0.0 0.0 0.0
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Mon Oct 20 2008 - 05:09:54 PDT
