himanshu khandelia wrote:
Sorry, there was a little mistake in the reported output of grompp in
my previous email. It should be as follows:
##
Warning: atom names in protein.top and final.gro don't match (CD2 - HD1)
Warning: atom names in protein.top and final.gro don't match
Your procedure sounds like it could induce an error in a number of steps. Have
you considered simply submitting your initial .pdb file to a program like Sybyl
or DeepView and allowing it to make the mutation for you?
-Justin
Quoting himanshu khandelia <[EMAIL PROTECTED]>:
> Sorry, there was a
Sorry, there was a little mistake in the reported output of grompp in
my previous email. It should be as follows:
##
Warning: atom names in protein.top and final.gro don't match (CD2 - HD1)
Warning: atom names in protein.top and final.gro don't match (CE1 - CD2)
Warning: atom n
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