On 3/28/19 9:03 PM, Tingguang.S wrote:
Thank you Justin,
I had tried many times, and the interactive selection still didn't work, I
really need help. I downloaded charmm36-nov2018.ff.tgz from
http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs, and extracted it into
/usr/local/gromacs/share/gromacs/top.
I had attached the log file, and pdb file of formic acid. Please help with this.
The mailing list does not accept attachments. Please post files to a
file-sharing service and provide a URL.
-Justin
Thank you for your time!
发件人：Justin Lemkul <jalem...@vt.edu>
发送日期：2019-03-28 21:48:32
收件人：gmx-us...@gromacs.org
主题：Re: [gmx-users] How to create top of small molecules with pdb2gmx>
On 3/28/19 9:36 AM, Tingguang.S wrote:
Thank you, Justin！
You mean that I should use the following command: "gmx pdb2gmx -f formic-acid.pdb
-ter "？
I had used the flag -ter, but the program did not prompt interactive selection.
I don't know how that could have happened. The purpose of -ter is to
trigger an interactive selection.
-Justin
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==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.thelemkullab.com
==================================================
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