AMBER: antechamber

From: Steve Seibold <seibold.chemistry.msu.edu>
Date: Wed, 7 Jun 2006 12:16:47 -0400

I am attempting to generate lipid parameters using Antechamber.
leaprc.gaff does appear to contain all force field parameters and so no
apparent problems here. However, when I tried to calculate atomic
charges, I started running into problems. When using :

 

Antechamber -i LIP2.pdb -fi pdb -o LIP2 -fo perpi -nc 0 -c bcc

 

I get an error message in my divcon.out saying "Program terminated due
to errors" I have attached the file (divcon.out) along with my pdb file.
However, it still assigned charges in my perpi output file. I believe
the perpi charges (i.e. ANTECHAMBER_PREP.AC) are library values from
AMBER correct? I also got assigned charges AM1BCC.

 

 

I also attempted to use "resp". So, I used Gaussian to generate an
output file (pop=mk) and then used "espgen" to extract ESP information.
However when I ran:

 

Antechamber -I LIP2.ESP -fi gout -o LIP2 -fo perpi -nc -c resp

 

 

It appears to run, but I am suspicious. I let it run for 70 minutes and
still no print out .....nothing. So I killed it.

 

Does anyone know what I am doing wrong?

 

Thanks, Steve

 

 

 

 




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Received on Sun Jun 11 2006 - 06:07:08 PDT
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