Hi,
When the following commands were executed,
source leaprc.ff14SB
loadAmberParams frcmod.tip4pew
loadAmberParams frcmod.ionsjc_tip4pew
source leaprc.gaff
LIG = loadmol2 LIG.mol2
loadamberparams LIG.frcmod
check LIG
receptor = loadPDB rec_final.pdb
complex = combine {receptor LIG}
set default PBRadii mbondi2
saveAmberParm LIG LIG.top LIG.crd
receptor = loadPDB rec_final.pdb
saveAmberParm receptor rec.top rec.crd
saveAmberParm complex com.top com.crd
savepdb complex complex_gas.pdb
charge complex
addIons2 complex Na+ 0
solvateBox complex TIP4PBOX 10.0
saveAmberParm complex com_solvated.top com_solvated.crd
savepdb complex com_solvated.pdb
quit
The output file was obtained.
But, when this command was given
tleap -s -f tleap.all ERROR: syntax error
it shows an error
I am using AMBERTOOLS 15
Thanks,
Subashini.K
________________________________
From: David Case <david.case.rutgers.edu>
Sent: Thursday, January 12, 2017 6:47 PM
To: AMBER Mailing List
Subject: Re: [AMBER] TLEAP error
On Thu, Jan 12, 2017, Subashini .K wrote:
> tleap -s -f tleap.all ERROR: syntax error
We would need to see the complete "tleap.all": there is a mistake somewhere in
it.
> source leaprc.ff14SB
As pointed out elsehwere, this needs to be upated for AmberTools16, but this
line should not be giving a syntax error. So I suspect that there is a
problem somewhere else in the input file. Please examine the output and log
files carefully: they are usually pretty good at identifying where the error
is; usually less good in explaining how to fix it.
....dac
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Received on Thu Jan 12 2017 - 07:00:03 PST
