Re: Sulphate Ion Parameters (fwd)

From: Parminder Mankoo (pmankoo1_at_jhu.edu)
Date: Thu May 17 2007 - 10:00:18 CDT

read rtf card append
* SO4 ion topology
*
    22 1
RESI SO4 -2.0
GROUP
ATOM S S 0.0
ATOM O1 OC -0.5
ATOM O2 OC -0.5
ATOM O3 OC -0.5
ATOM O4 OC -0.5
BOND S O1 S O2
DOUBLE S O3 S O4
ACCEPTOR O1 S
ACCEPTOR O2 S
ACCEPTOR O3 S
ACCEPTOR O4 S
PATCHING FIRS NONE LAST NONE
END

open unit 1 read form name "par_all22_prot.inp"
read param unit 1 card
close unit 1
read param card append
* SO4 Parameters
*

BOND
OC S 400.0 1.43 ! from c25a1/toppar/param19.inp
ANGLE
OC S OC 85.0 109.5 ! FORCE CONSTANT JST A GUESS.
END

Best Regards,

Parminder Mankoo

Postdoctoral Associate
Department of Biomedical Engineering
Institute of Computational Medicine
Johns Hopkins University
Baltimore, MD.

> To: namd-l_at_ks.uiuc.edu
> Subject: namd-l: Sulphate Ion Parameters
>
> Do any of you by any chance have the parameters and topology files
> for a
> sulphate ion in CHARMM format? I am going to do the calculations
> myself as well,
> but given that I'm a novice I'd like to have something to compare.
>
> Best Regards,
> Maria

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