Dear all,
I was trying to modify the Shift option of electrostatic summation. Mainly
I want to modify the formulas of this electrostatic summation. From the
manual page 69, the modified non-bonded interactions, the formulas about
Shift is there. In the file /src/gmxlib/shift_util.c, there are
Shuangxing Dai wrote:
Dear all,
I was trying to modify the Shift option of electrostatic summation.
Mainly I want to modify the formulas of this electrostatic summation.
From the manual page 69, the modified non-bonded interactions, the
formulas about Shift is there. In the file
Hi, all,
I was wondering to modify Shift electrostatic summation to a new one. The
origin Shift form in Gromacs is like 1/r-1/Rc (Rc is cut-off), I need to modify
to erfc(alpha*r)/r-erfc(alpha*Rc)/Rc, and the original long-range correction of
Shift in code shift_util.c is q^2/(2*Rc) (
Shuangxing Dai wrote:
Hi, all,
I was wondering to modify Shift electrostatic summation to a new
one. The origin Shift form in Gromacs is like 1/r-1/Rc (Rc is cut-off),
I need to modify to erfc(alpha*r)/r-erfc(alpha*Rc)/Rc, and the original
long-range correction of Shift in code
Shuangxing Dai wrote:
Hi, all,
I was wondering to modify Shift electrostatic summation to a new
one. The origin Shift form in Gromacs is like 1/r-1/Rc (Rc is cut-off),
I need to modify to erfc(alpha*r)/r-erfc(alpha*Rc)/Rc, and the original
long-range correction of Shift in code
-users@gromacs.org
Sent: 14 April, 2009 12:46 AM
Subject: Re: [gmx-users] Shift Electrostatic Summation
Shuangxing Dai wrote:
Hi, all,
I was wondering to modify Shift electrostatic summation to a new one.
The origin Shift form in Gromacs is like 1/r-1/Rc (Rc is cut-off), I need
to modify
Shuangxing Dai wrote:
Thank you for your help. Yes, when I found the user define part for
electrostatics, I hope I can use this part since the analytic form of my
potential is known. However, since there is a self energy term exist and
then the whole energy cannot be decomposed to pair
- Original Message -
From: Mark Abraham mark.abra...@anu.edu.au
To: Discussion list for GROMACS users gmx-users@gromacs.org
Sent: 14 April, 2009 8:01 PM
Subject: Re: [gmx-users] Shift Electrostatic Summation
Shuangxing Dai wrote:
Thank you for your help. Yes, when I found the user
Shuangxing Dai wrote:
- Original Message - From: Mark Abraham mark.abra...@anu.edu.au
To: Discussion list for GROMACS users gmx-users@gromacs.org
Sent: 14 April, 2009 8:01 PM
Subject: Re: [gmx-users] Shift Electrostatic Summation
Shuangxing Dai wrote:
Thank you for your help. Yes
mark.abra...@anu.edu.au
To: Discussion list for GROMACS users gmx-users@gromacs.org
Sent: 14 April, 2009 12:46 AM
Subject: Re: [gmx-users] Shift Electrostatic Summation
Shuangxing Dai wrote:
Hi, all,
I was wondering to modify Shift electrostatic summation to a new
one. The origin Shift form
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