Hi all,
I want to set up topology and coordinate file to set up an amber
simulation for a new structure. I build the polymer in xLeap and get pdb
structure . To get a valid charges and geometry, I optimized the monomers
in gaussian and got amber prepin and frcmod file for this monomer.
Now I want to use these monomer parameters and charges to my previously
build xLeap polymer structure. Here are two issues
1. How can I edit the charges of previous atoms to new optimized atoms,
using the *edit selected atoms* in xLeap its very much time taking.
2. I added some hydrogen in the structure, and xLeap is not recognizing the
atoms with the following error,
If there is some tutorial or technique, kindly refer me to the same.
*Unit Editor: FATAL: Atom .R<DA 2>.A<H33 33> does not have a type.*
*
*
If there is some tutorial or technique, kindly refer me to the same.
Thanks in advance.
*
*
--
*With Regards,
HIMANSHU JOSHI
Graduate Scholar, Center for Condense Matter Theory
Department of Physics IISc.,Bangalore India 560012*
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Received on Wed Aug 21 2013 - 22:30:04 PDT
