<P>
Hi everybody,<BR>
My question is regarding the consequence of a mistake of mine.<BR>
I wanted to run gromacs with "charmm" force field and "tip3p" water model. <BR>
I had posted a query as to how can I get the "tip3p.gro" file. I was suggested to equlibrate <BR>
the "spc216.gro" file for 1ns.<BR>
<BR>
However, what I did was that I equilibrated the "spc216.gro" file but while giving the <BR>
"pdb2gmx" command , I gave the option "-water spc". I know this was extremely stupid on <BR>
my part.<BR>
<BR>
Thus now the water model selected is spc ie. it refers to "spc.itp" but uses the equlibrated <BR>
file "spc216.gro"<BR>
<BR>
Will this affect my simulation adversely? Please suggest as what can be the probable <BR>
consequences.<BR>
<BR>
Moreover while going through some of the tutorials such as " Molecular Dynamics <BR>
Simulations" by Erik R. Lindahl, I found that "spc216.gro" can be used for "tip3p"water <BR>
model, if we correctly select "tip3p" as the water model.<BR>
<BR>
I think if I choose "tip3p" as the water model and the equlibrated "spc216.gro" file , then I <BR>
should get thecorrect results.Is this so?<BR>
<BR>
Thanks in advance.<BR>
<BR>
Sarbani<BR>
<BR>
<BR>
</P>
<br><br>
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