Dear gromacs users
i d like to know about charge distribution in .itp file that how can fix
the charge of atoms
for instance, i simulated Aspirin in Human serum albumin, and i want to
know about their charges
in an article charge distribution was as below, but in my .itp file
(aquired by PRODRG ser
Dear Justin
i really appricite for your help
i want to tell all did work until now, again:
1.total charges in my topol.top was +2, then by genion, i added 2 CL to my
comlex (HSA+Aspirin)
2.My .itp file (produce by PRODRG) was(consist of 11 atoms) :
[ moleculetype ]
; Name nrexcl
SAL 3
[ a
Dear Justin
thanks a lot for your response, your answers were very clear
As you said,for building blocks i cant use of protein force field and i
have to get from the literature(s)
would you please recommend me some literature that i can use them?
cheers
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On 12/27/14 3:54 PM, elham tazikeh wrote:
Dear gromacs users
i d like to know about charge distribution in .itp file that how can fix
the charge of atoms
for instance, i simulated Aspirin in Human serum albumin, and i want to
know about their charges
in an article charge distribution was as bel
On 12/29/14 2:31 AM, elham tazikeh wrote:
Dear Justin
i really appricite for your help
i want to tell all did work until now, again:
1.total charges in my topol.top was +2, then by genion, i added 2 CL to my
comlex (HSA+Aspirin)
2.My .itp file (produce by PRODRG) was(consist of 11 atoms) :
On 12/29/14 3:32 PM, elham tazikeh wrote:
Dear Justin
thanks a lot for your response, your answers were very clear
As you said,for building blocks i cant use of protein force field and i
have to get from the literature(s)
would you please recommend me some literature that i can use them?
htt
