Re: [AMBER] Fw: set box problem

From: David A Case <case.biomaps.rutgers.edu>
Date: Fri, 29 Jun 2012 12:02:01 -0400

On Fri, Jun 29, 2012, Jio M wrote:
>
> command is: set w1 box {188 191 166}
>
>
> earlier I used to get box angles 90 90 90 in inprcrd and prmtop but
> I am not getting it now as shown below.

I can't find which older code might have worked here, but the current code
is not setting the box angle when "set <unit> box" is executed. If you create
a new unit, then the default box angle is 90, but this doesn't get done if
you use the "set" command to modify an existing unit.

Here is a proposed patch:


--- AmberTools/src/leap/src/leap/unit.c
+++ AmberTools/src/leap/src/leap/unit.c
.. -1450,6 +1450,7 .. ASSOC aAssoc;
         case ODOUBLEid:
             dX = dODouble(oAttr);
             UnitSetBox( uUnit, dX, dX, dX );
+ UnitSetBeta( uUnit, 90.0*DEGTORAD );
             UnitSetUseBox( uUnit, TRUE );
             break;
         case LISTid:
.. -1471,6 +1472,7 .. ASSOC aAssoc;
             if ( i==3 ) {
                 UnitSetBox( uUnit, daVector[0], daVector[1], daVector[2] );
                 UnitSetUseBox( uUnit, TRUE );
+ UnitSetBeta( uUnit, 90.0*DEGTORAD );
             }
             break;
         case NULLid:



....dac


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Received on Fri Jun 29 2012 - 09:30:02 PDT
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