On 11/2/12 10:56 AM, Albert wrote:
On 11/01/2012 06:15 PM, Justin Lemkul wrote:
On 11/1/12 12:55 PM, Albert wrote:
hello:
I am running a 40ns REMD with GBSA solvent NPT simulations. It is exchange for
16 different temperature with exchange step 300.
Based on your .mdp file, you're not doing NPT (pcoupl = no).
Hello Justin:
thanks a lot for kind reply.
If I turn this option on, such as:
pcouple=Isotropic
it is said:
ERROR 1 [file eq.mdp, line 78]:
Pressure coupling not enough values (I need 1)
WARNING 1 [file eq.mdp]:
Turning off pressure coupling for vacuum system
Setting the LD random seed to 14221350
-------------------------------------------------------
Program grompp, VERSION 4.5.5
Source code file: gmxcpp.c, line: 248
Fatal error:
Topology include file "ligand.itp" not found
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
"Cowardly refusing to create an empty archive" (GNU tar)
I wasn't suggesting that you use NPT, I was merely pointing out that you made an
statement that wasn't true and thought I would mention it.
It looks like you have other issues to deal with.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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