Hi, since I am able to implement various force fields, does that mean that I have the .dat files of those ff buried somewhere in my chimera directory? I want to add my custom ff parameters to PDB2PQR so I need to locate the .dat files of force fields like Amber12 and Amber99SB. Thank you, Nikolay Rodionov
If you plan to play with Amber stuff, you should be using our daily builds (http://www.cgl.ucsf.edu/chimera/download.html#daily), which has several bug fixes missing from 1.6. In the daily builds, are in $CHIMERA/bin/amber12/dat/leap/parm. On Linux and Windows, $CHIMERA is the installation directory/folder for Chimera. On Mac, $CHIMERA is Chimera.app/Contents/Resources. Conrad On 7/28/12 5:37 PM, Nikolay Igorovich Rodionov wrote:
Hi, since I am able to implement various force fields, does that mean that I have the .dat files of those ff buried somewhere in my chimera directory?
I want to add my custom ff parameters to PDB2PQR so I need to locate the .dat files of force fields like Amber12 and Amber99SB.
Thank you,
Nikolay Rodionov
_______________________________________________ Chimera-users mailing list Chimera-users@cgl.ucsf.edu http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users
Before you go off on a total wild goose chase, I am not aware of any way in which changing the Amber .dat files would affect PDB2PQR, the input for which is a regular PDB file. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu On Jul 30, 2012, at 10:41 AM, Conrad Huang wrote:
If you plan to play with Amber stuff, you should be using our daily builds (http://www.cgl.ucsf.edu/chimera/download.html#daily), which has several bug fixes missing from 1.6.
In the daily builds, are in $CHIMERA/bin/amber12/dat/leap/parm. On Linux and Windows, $CHIMERA is the installation directory/folder for Chimera. On Mac, $CHIMERA is Chimera.app/Contents/Resources.
Conrad
On 7/28/12 5:37 PM, Nikolay Igorovich Rodionov wrote:
Hi, since I am able to implement various force fields, does that mean that I have the .dat files of those ff buried somewhere in my chimera directory?
I want to add my custom ff parameters to PDB2PQR so I need to locate the .dat files of force fields like Amber12 and Amber99SB.
Thank you,
Nikolay Rodionov
_______________________________________________ Chimera-users mailing list Chimera-users@cgl.ucsf.edu http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users
_______________________________________________ Chimera-users mailing list Chimera-users@cgl.ucsf.edu http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users
participants (3)
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Conrad Huang -
Eric Pettersen -
Nikolay Igorovich Rodionov