[AMBER] generate prmtop and inpcrd file

From: Dulal Mondal via AMBER <amber.ambermd.org>
Date: Sun, 24 Mar 2024 19:09:24 +0530

Dear Experts,
I am trying to generate a prmtop and inpcrd file. My leap.in file is like
below

source oldff/leaprc.ff94
set default PBradii mbondi2
addAtomTypes { { "ZN" "Zn" "sp3" } { "N5" "N" "sp3" } { "N6" "N" "sp3" } {
"N7" "N" "sp3" } { "O1" "O" "sp3" } }

loadamberprep ZAFF.prep
loadamberparams ZAFF.frcmod

a = loadpdb 2ili.pdb

bond a.259.ZN a.92.NE2
bond a.259.ZN a.94.NE2
bond a.259.ZN a.117.ND1
bond a.259.ZN a.260.O

charge a

saveamberparm a prorein_tyrh.prmtop protein_tyrh.inpcrd

But I get the following error message.

/home/srabani/Downloads/amber18/bin/teLeap: Error!
residue MASS atom 32.060: name must be <= 4 characters

I also attached log file 

-- 
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*

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Received on Sun Mar 24 2024 - 07:00:02 PDT
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