On 9/3/18 2:28 PM, Mahdi Sobati Nezhad wrote:
how can I build hydrogens own, after -ignh command?!
Please re-read what I just said.
-Justin
On Mon, 3 Sep 2018 22:55 Justin Lemkul, <jalem...@vt.edu> wrote:
On 9/3/18 2:24 PM, Mahdi Sobati Nezhad wrote:
Yes. Now my problem is HG in residue CYS that I don't know rename to
what!!!
Either the names in the PDB file need to be made consistent with what is
in the .rtp file, or you should use -ignh to have pdb2gmx ignore all
input H atoms and build its own, all of which will be properly named.
-Justin
On Mon, 3 Sep 2018 22:49 Justin Lemkul, <jalem...@vt.edu> wrote:
On 9/3/18 6:27 AM, Mahdi Sobati Nezhad wrote:
Hi
my pdb file named HB2 and HB3 but .rtp file in my force field named
HB1and
HB2. and so on error "atom HB3 in residue xxx was not found in rtp
entry"
can I rename HB2 to HB1 and HB3 to HB2 ?
or any idea?!
Have you tried it?
-Justin
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Virginia Tech Department of Biochemistry
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.thelemkullab.com
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==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.thelemkullab.com
==================================================
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