[gmx-users] How to create top of small molecules with pdb2gmx
jalemkul at vt.edu
Thu Mar 28 14:48:43 CET 2019
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 A. Lemkul, Ph.D.
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
More information about the gromacs.org_gmx-users