AMBER Archive (2009)

Subject: [AMBER] Fail to allocate ff

From: Madhurima Jana (tinni.217_at_gmail.com)
Date: Tue Mar 03 2009 - 05:17:57 CST

Hi All,

I want to perform a MD simulation of CCL4 box using AMBER force field.
For that I want to create the corresponding inpcrd and parmtop files.
Actually my system contains 900 CCL4 molecule in an orthorhombic box.
Using antechamber I was able to create a mol2 file for a single CCL4
molecule and from that the corresponding inpcrd and parmtop files.
But whenever I'm trying to do so for 900 molecules it is showing
following error:

The atom number exceeds the MAXATOM, reallocate memory
Info: the bond number exceeds MAXBOND, reallocate memory automatically

Info: the atom number exceeds the MAXATOM, reallocate memory automatically
Total number of electrons: 66600; net charge: 0

Running: $AMBERHOME/exe/divcon
STOP Error: Fail to allocate ff
Error: unable to find divcon charges in divcon.out

Could anyone please suggest me how to overcome it.

Thanks,
Madhurima

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