## Re: [Apbs-users] explanation on key value: atompot

 Re: [Apbs-users] explanation on key value: atompot From: Baker, Nathan - 2011-02-08 19:33:17 ```Hi Marc -- The "atompot" keyword specifies the evaluation of the potential at the location of the atomic charge; i.e., the center of the atom. As such, it does not require knowledge of the atomic radius. Thanks, __________________________________________________ Nathan Baker, Ph.D. Pacific Northwest National Laboratory Tel: 509-375-3997 From: marc gueroult > Date: Mon, 7 Feb 2011 02:59:48 -0800 To: APBS List > Subject: [Apbs-users] explanation on key value: atompot Dear all, I would like to know, how works the key value: atompot. For me, to obtain electrostatics potential of a specific atom, you need to take all grid position around this atom. Then doing a average with these electrostatics potentials and you obtain electrostatics potential value for a specific atom. I assume that you define electrostatic potential of specific atom, you consider vdw radius of this atom and also the probe radius using for electrostatics calculation. Thank you, Marc Guéroult, PhD student. tel IBPC : 01.58.41.51.67 tel INTS : 01.44.49.31.56 INTS, INSERM UMR 665 6 rue Alexandre Cabanel 75015 Paris France ```

 [Apbs-users] explanation on key value: atompot From: marc gueroult - 2011-02-07 10:59:54 Attachments: Message as HTML ```Dear all, I would like to know, how works the key value: atompot. For me, to obtain electrostatics potential of a specific atom, you need to take all grid position around this atom. Then doing a average with these electrostatics potentials and you obtain electrostatics potential value for a specific atom. I assume that you define electrostatic potential of specific atom, you consider vdw radius of this atom and also the probe radius using for electrostatics calculation. Thank you, Marc Guéroult, PhD student. tel IBPC : 01.58.41.51.67 tel INTS : 01.44.49.31.56 INTS, INSERM UMR 665 6 rue Alexandre Cabanel 75015 Paris France ```
 Re: [Apbs-users] explanation on key value: atompot From: Baker, Nathan - 2011-02-08 19:33:17 ```Hi Marc -- The "atompot" keyword specifies the evaluation of the potential at the location of the atomic charge; i.e., the center of the atom. As such, it does not require knowledge of the atomic radius. Thanks, __________________________________________________ Nathan Baker, Ph.D. Pacific Northwest National Laboratory Tel: 509-375-3997 From: marc gueroult > Date: Mon, 7 Feb 2011 02:59:48 -0800 To: APBS List > Subject: [Apbs-users] explanation on key value: atompot Dear all, I would like to know, how works the key value: atompot. For me, to obtain electrostatics potential of a specific atom, you need to take all grid position around this atom. Then doing a average with these electrostatics potentials and you obtain electrostatics potential value for a specific atom. I assume that you define electrostatic potential of specific atom, you consider vdw radius of this atom and also the probe radius using for electrostatics calculation. Thank you, Marc Guéroult, PhD student. tel IBPC : 01.58.41.51.67 tel INTS : 01.44.49.31.56 INTS, INSERM UMR 665 6 rue Alexandre Cabanel 75015 Paris France ```