From: wang (c00jsw00_at_nchc.org.tw)
Date: Tue Aug 29 2006 - 03:02:10 CDT

Dear Dimka ,
Thanks for your help . But the script still didn't work . @@
Could you know how to using C or fortran to read dcd file ?
thx
wang

dimka æ到:

> also since you redefine the variable "all" with each iteration you may
> run out of memory before your script completes, a better script would
> be...
>
> mol load psf all.psf dcd 1.dcd
> set nf [molinfo top get numframes]
> set all [atomselect top all]
> for {set i 0 } {$i < $nf} {incr i} {
> $all frame $i
> $all writepdb $i.pdb
> }
>
>
> On 8/29/06, dimka <newyorkdimka_at_gmail.com> wrote:
>
>> ran out of quota/disk space? file is greater than 2gb and operating
>> system cannot support >2gb files...
>>
>> On 8/29/06, wang <c00jsw00_at_nchc.org.tw> wrote:
>> > Dear all ,
>> > I used VMD software to transform dcd file (from NAMD) into pdb
>> format file .
>> > There are 30000 frames in dcd file . But I only tranfromed 4500 pdb
>> files .
>> > Could you tell me how to fix the problem ?
>> > thx
>> > wang ^^
>> >
>> >
>> > my script
>> > _____________________________________________________
>> > mol load psf all.psf dcd 1.dcd
>> > set nf [molinfo top get numframes]
>> > for {set i 0 } {$i < $nf} {incr i}
>> > {
>> > set all [atomselect top all frame $i ]
>> > $all writepdb $i.pdb
>> > }
>> >
>> >
>>
>