Hi
Sorry abt the html tags...
i ran tleap using the command
tleap -f leaprc.ff94
> source leap.in
My leap.in file contains the following
PARM94=loadamberparams frcmod.pcy
loadAmberPrep cyz.lib
loadAmberPrep cyd.lib
1L1 = loadPdb 1L1O_cys1.pdb
bond 1L1.481.SG 1L1.500.zn
bond 1L1.486.SG 1L1.500.zn
bond 1L1.503.SG 1L1.500.zn
saveAmberParm 1L1 prmtop.nowat prmcrd.nowat
I had 3 bond statements in my leap.in file.Are the
following errors? or can i just ignore them
bond: Argument #1 is type String must be of type:
[atom]
usage: bond <atom1> <atom2> [order]
bond: Argument #1 is type String must be of type:
[atom]
usage: bond <atom1> <atom2> [order]
bond: Argument #1 is type String must be of type:
[atom]
usage: bond <atom1> <atom2> [order]
Checking Unit.
Can somebody help me figure out what the numbers in
the warnings signify and what i should do to get rid
of them
WARNING: There is a bond of 9.712116 angstroms
between:
.R<ASP 10185>.A<C 11> and .R<ASN 10186>.A<N 1>
WARNING: There is a bond of 11.046611 angstroms
between:
.R<TYR 20383>.A<C 20> and .R<ILE 20384>.A<N 1>
WARNING: The unperturbed charge of the unit:
-10.000000 is not zero
Thanx in advance
Ann
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Received on Thu Feb 26 2004 - 19:53:00 PST
