Hi,
My system had a no zero total charge:
System has non-zero total charge: 6.30e+01
I used genion to neutralize the system by adding 6 CL ions.
After updating the topology file, the system still seems to have the same
problem.
It still has a non-zero total charge:
System has non-zero
Munishika Kalia wrote:
Hi,
My system had a no zero total charge:
System has non-zero total charge: 6.30e+01
I used genion to neutralize the system by adding 6 CL ions.
After updating the topology file, the system still seems to have the
same problem.
It still has a non-zero total
6.30e+01 = 63
-- original message --
My system had a no zero total charge:
System has non-zero total charge: 6.30e+01
I used genion to neutralize the system by adding 6 CL ions.
After updating the topology file, the system still seems to have the
same problem.
It still has a
Hi,
The genion command i used is
genion -s genion.tpr -o ago_water_ions.gro -nn 6
I used this to add 6 CL ions and i got the following error:
System has non-zero total charge: 5.70e+01
So i should add another 5 CL ions to neutralize the system?
Many thanks,
Munishika
--
gmx-users
Not 5. 57. Look at the exponent.
On Thu, Sep 1, 2011 at 11:46 AM, Munishika Kalia
munishikaka...@yahoo.com wrote:
Hi,
The genion command i used is
genion -s genion.tpr -o ago_water_ions.gro -nn 6
I used this to add 6 CL ions and i got the following error:
System has non-zero total
I believe your problem is that you do not understand scientific notation.
5.70e+01 = 57. Cl- has a charge of -1. Need I say more.
On Thu, Sep 1, 2011 at 11:46 AM, Munishika Kalia
munishikaka...@yahoo.comwrote:
Hi,
The genion command i used is
genion -s genion.tpr -o ago_water_ions.gro
JMandumpal wrote:
It says, System has non-zero total charge: -2.58e-01.
[ molecules ]
SOL 258
There's a pattern here.
tip5P.itp file
---
[ moleculetype ]
; molname nrexcl
SOL2
Dear Gromacs users,
I built .tpr file prior to energy minimisation of box of tip5p water molecule.
I received the output like this:
calling /lib/cpp...
processing topology...
Generated 332520 of the 332520 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 0.5
Generated
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