[gmx-users] convert pdb to gro file?

[sunzhmd at mail.ustc.edu.cn]

Hi all,

Please help me with the pdb file that can be handled by pdb2gmx. I
download a pdb file from a ftp server. When I used it as a input file of
pbd2gmx, errors were encountered. I don't know why.
I here list some key words of entries of the pdb file. From the
orgnization of the file, I think the fllowing entries is of no importance
in creating of gromacs structure file and topology file. But can pdb2gmx
recognize them? If no, I should remove them.

HEADER
TITLE
COMPND
SOURCE
KEYWDS
EXPDTA
AUTHOR
JRNL

The entries beginning with REMARK have occupied large body of the pdb
file. Are they important? What does the number folling REMARK mean? REMARK
290 .....

The rest part of the pdb file is in the attchment. It can be opened by
notepad. As far as pdb2gmx is concerned, which entries can be recognized,
and where should be modified?

Thank you and regard.

Z. H. SUN



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