[AMBER] Sleap and TIP4P BOX

From: Guenegou, Guillaume [JRDFR] <GGUENEGO.ITS.JNJ.com>
Date: Wed, 21 Sep 2011 13:42:51 +0200

Dear all,

 

I am using amber 11 and amberTools1.5 (patched).

 

Basically, I load a protein and a ligand in sleap, I add a solvatebox
and I save topology and coordinate files.

 

Usually, I do this with TIP3P BOX and I tried to use TIP4P BOX.

 

With ff03 and ff02pol force fields, I got the following error with
saveamberparm command : "Error: unknown atom type: EP"

With ff10 force field, I got the following error with saveamberparm
command : "bond parm not found for WAT:O-WAT:EPW

                                  Error: can't find parameter for bound
OW-EP"

 

I found in amberlist archives that there is a warning by doing this with
tleap. But I cannot find anything about sleap error.

 

Thanks for any suggestion,

G.GUENEGOU

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Received on Wed Sep 21 2011 - 05:00:02 PDT
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