waters on special postion

Li Su lisu at XTAL.MIT.EDU
Thu Apr 2 14:49:44 EST 1998


Dear All,

	Hi! I'm currently using the 3.851 version and I'd like to know what
statement to use for waters on special postions, so that check.inp will not
crash because of close contacts.

Is it only this statement?
 {===>}  {* Select atoms to be included in structure factor calc. and energy*}
 vector ident (store1) (known)

{===>}  {* Select fixed atoms.                                             *}
        {* Note: you must fix atoms which are at special positions.        *}
        {* No covalent bonds are allowed to atoms at special positions.    *}
 vector ident (store2) (resid 111 )




Thanks in advance.

					Li Su



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