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Bug #467

Minor output glitch in pdb2gmx

Added by Justin Lemkul over 9 years ago. Updated over 9 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Description

Since the introduction of the new method for choosing a water model, the output of pdb2gmx is not quite correct:

--------- PLEASE NOTE ------------
You have successfully generated a topology from: 1AK1_edit_noH.pdb.
The Charmm27 force field and the select water model are used.
--------- ETON ESAELP ------------

Since I left the default "select" for the water model choice, watstr0 now corresponds to "select" instead of the name of the water model. Simple fix:

1563c1563,1564
< if (watstr0 != NULL) {
---

/* if (watstr0 != NULL) { */
if (watermodel != NULL) {

1565c1566
< ffname,watstr0);
---

ffname,watermodel);

So that the final output statement is:

if (watermodel != NULL) {
printf("The %s force field and the %s water model are used.\n",
ffname,watermodel);
} else {
printf("The %s force field is used.\n",
ffname);

History

#1 Updated by David van der Spoel over 9 years ago

Fixed as suggested.

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